N-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide

C25H31N5O3S — CID 44716731

IUPACN-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide
SMILESC#CCN(C)C(=O)[C@@H](C)C1CC[C@@]2(C)Cc3sc(NC(=O)c4cnccn4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C25H31N5O3S/c1-6-11-30(5)23(33)14(2)16-7-8-25(4)12-18-20(15(3)19(25)21(16)31)28-24(34-18)29-22(32)17-13-26-9-10-27-17/h1,9-10,13-16,19,21,31H,7-8,11-12H2,2-5H3,(H,28,29,32)/t14-,15-,16?,19+,21-,25-/m0/s1
InChIKeyKEBOLAGGVCSDEA-MYTQMEKLSA-N
MW481.62 g/mol
LogP2.97
Rot. Bonds5

About N-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide

N-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide (PubChem CID 44716731) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide
PubChem CID44716731
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC NameN-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide
SMILESC#CCN(C)C(=O)[C@@H](C)C1CC[C@@]2(C)Cc3sc(NC(=O)c4cnccn4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C25H31N5O3S/c1-6-11-30(5)23(33)14(2)16-7-8-25(4)12-18-20(15(3)19(25)21(16)31)28-24(34-18)29-22(32)17-13-26-9-10-27-17/h1,9-10,13-16,19,21,31H,7-8,11-12H2,2-5H3,(H,28,29,32)/t14-,15-,16?,19+,21-,25-/m0/s1
InChIKeyKEBOLAGGVCSDEA-MYTQMEKLSA-N
XLogP2.97
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[6-[1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide
CID 5113879
N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide
CID 162810025
N-[5-hydroxy-4,8a-dimethyl-6-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide
CID 3696790
2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide
CID 3805628
N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 11882732
2-[2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide
CID 3428887
N-[(4R,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide
CID 163083148
N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide
CID 26763326
N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-2,6-difluorobenzamide
CID 11866750
2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
CID 3859242
(2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-cyanoethyl)-N-methylpropanamide
CID 44716745
N-[6-[1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide
CID 3734198

Frequently Asked Questions

What is the IUPAC name of N-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide (CID 44716731) is N-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide is C#CCN(C)C(=O)[C@@H](C)C1CC[C@@]2(C)Cc3sc(NC(=O)c4cnccn4)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of N-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide?
The InChIKey is KEBOLAGGVCSDEA-MYTQMEKLSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-6-11-30(5)23(33)14(2)16-7-8-25(4)12-18-20(15(3)19(25)21(16)31)28-24(34-18)29-22(32)17-13-26-9-10-27-17/h1,9-10,13-16,19,21,31H,7-8,11-12H2,2-5H3,(H,28,29,32)/t14-,15-,16?,19+,21-,25-/m0/s1.
What are the key properties of N-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide?
N-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 44716731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).