N-[(4R,4aS,5S,6R,8aR)-6-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide

C25H32N4O3S — CID 162812881

IUPACN-[(4R,4aS,5S,6R,8aR)-6-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide
SMILESC[C@H](C(=O)NC1CC1)[C@H]1CC[C@]2(C)Cc3sc(NC(=O)c4ccncc4)nc3[C@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C25H32N4O3S/c1-13(22(31)27-16-4-5-16)17-6-9-25(3)12-18-20(14(2)19(25)21(17)30)28-24(33-18)29-23(32)15-7-10-26-11-8-15/h7-8,10-11,13-14,16-17,19,21,30H,4-6,9,12H2,1-3H3,(H,27,31)(H,28,29,32)/t13-,14+,17+,19+,21-,25+/m0/s1
InChIKeyDBEPUZKHXRNJNM-KNJNJQPWSA-N
MW468.62 g/mol
LogP3.76
Rot. Bonds5

About N-[(4R,4aS,5S,6R,8aR)-6-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide

N-[(4R,4aS,5S,6R,8aR)-6-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide (PubChem CID 162812881) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-[(4R,4aS,5S,6R,8aR)-6-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(4R,4aS,5S,6R,8aR)-6-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide
PubChem CID162812881
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC NameN-[(4R,4aS,5S,6R,8aR)-6-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide
SMILESC[C@H](C(=O)NC1CC1)[C@H]1CC[C@]2(C)Cc3sc(NC(=O)c4ccncc4)nc3[C@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C25H32N4O3S/c1-13(22(31)27-16-4-5-16)17-6-9-25(3)12-18-20(14(2)19(25)21(17)30)28-24(33-18)29-23(32)15-7-10-26-11-8-15/h7-8,10-11,13-14,16-17,19,21,30H,4-6,9,12H2,1-3H3,(H,27,31)(H,28,29,32)/t13-,14+,17+,19+,21-,25+/m0/s1
InChIKeyDBEPUZKHXRNJNM-KNJNJQPWSA-N
XLogP3.76
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(4R,4aS,5S,6R,8aR)-6-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide
CID 162807897
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
(2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide
CID 44716626
N-cyclopropyl-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]propanamide
CID 3449273
(2S)-2-[(4R,4aS,5S,6R,8aR)-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-cyclopropylpropanamide
CID 162877069
(2S)-2-[(4S,4aS,5S,6R,8aS)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-cyclopropylpropanamide
CID 11866827
N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide
CID 11866772
N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide
CID 11882688
N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-6-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide
CID 11866788
N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide
CID 11882683
N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-6-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide
CID 11866738
N-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide
CID 11866977

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,5S,6R,8aR)-6-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(4R,4aS,5S,6R,8aR)-6-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide (CID 162812881) is N-[(4R,4aS,5S,6R,8aR)-6-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(4R,4aS,5S,6R,8aR)-6-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(4R,4aS,5S,6R,8aR)-6-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide is C[C@H](C(=O)NC1CC1)[C@H]1CC[C@]2(C)Cc3sc(NC(=O)c4ccncc4)nc3[C@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of N-[(4R,4aS,5S,6R,8aR)-6-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide?
The InChIKey is DBEPUZKHXRNJNM-KNJNJQPWSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-13(22(31)27-16-4-5-16)17-6-9-25(3)12-18-20(14(2)19(25)21(17)30)28-24(33-18)29-23(32)15-7-10-26-11-8-15/h7-8,10-11,13-14,16-17,19,21,30H,4-6,9,12H2,1-3H3,(H,27,31)(H,28,29,32)/t13-,14+,17+,19+,21-,25+/m0/s1.
What are the key properties of N-[(4R,4aS,5S,6R,8aR)-6-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide?
N-[(4R,4aS,5S,6R,8aR)-6-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide has a molecular weight of 468.62 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,5S,6R,8aR)-6-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 162812881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).