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

C24H37N3O3S — CID 11866735

IUPACN-[(4S,4aS,5S,6R,8aS)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide
SMILESCCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C24H37N3O3S/c1-6-27(7-2)22(30)13(3)16-10-11-24(5)12-17-19(14(4)18(24)20(16)28)25-23(31-17)26-21(29)15-8-9-15/h13-16,18,20,28H,6-12H2,1-5H3,(H,25,26,29)/t13-,14-,16+,18+,20-,24-/m0/s1
InChIKeyZMQHBXHXYMNXBF-BQHGREGESA-N
MW447.65 g/mol
LogP4.05
Rot. Bonds6

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

N-[(4S,4aS,5S,6R,8aS)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 11866735) has the molecular formula C24H37N3O3S and a molecular weight of 447.65 g/mol. Its IUPAC name is N-[(4S,4aS,5S,6R,8aS)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(4S,4aS,5S,6R,8aS)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide
PubChem CID11866735
Molecular FormulaC24H37N3O3S
Molecular Weight447.65 g/mol
Exact Mass447.26
IUPAC NameN-[(4S,4aS,5S,6R,8aS)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide
SMILESCCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C24H37N3O3S/c1-6-27(7-2)22(30)13(3)16-10-11-24(5)12-17-19(14(4)18(24)20(16)28)25-23(31-17)26-21(29)15-8-9-15/h13-16,18,20,28H,6-12H2,1-5H3,(H,25,26,29)/t13-,14-,16+,18+,20-,24-/m0/s1
InChIKeyZMQHBXHXYMNXBF-BQHGREGESA-N
XLogP4.05
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-[(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
(2S)-2-[(4S,4aS,5S,6R,8aR)-2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide
CID 162809576
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,N-diethyl-2-[5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide
CID 3827031
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]cyclopropanecarboxamide
CID 162811600
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]-1-acetylpiperidine-4-carboxamide
CID 11882824
N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(2-morpholin-4-ium-4-ylethylamino)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide
CID 11866720
(2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-thiophen-3-yl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide
CID 11866628
N,N-diethyl-2-[5-hydroxy-2-(1H-imidazol-5-yl)-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide
CID 3711690
[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate
CID 162803216
(2S)-2-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(quinolin-8-ylsulfonylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N,N-diethylpropanamide
CID 11879789

Frequently Asked Questions

What is the IUPAC name of N-[(4S,4aS,5S,6R,8aS)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(4S,4aS,5S,6R,8aS)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide (CID 11866735) is N-[(4S,4aS,5S,6R,8aS)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(4S,4aS,5S,6R,8aS)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(4S,4aS,5S,6R,8aS)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide is CCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of N-[(4S,4aS,5S,6R,8aS)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is ZMQHBXHXYMNXBF-BQHGREGESA-N. The full InChI is InChI=1S/C24H37N3O3S/c1-6-27(7-2)22(30)13(3)16-10-11-24(5)12-17-19(14(4)18(24)20(16)28)25-23(31-17)26-21(29)15-8-9-15/h13-16,18,20,28H,6-12H2,1-5H3,(H,25,26,29)/t13-,14-,16+,18+,20-,24-/m0/s1.
What are the key properties of N-[(4S,4aS,5S,6R,8aS)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide?
N-[(4S,4aS,5S,6R,8aS)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 447.65 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,4aS,5S,6R,8aS)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 11866735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).