(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

C29H38N4O4S2 — CID 11879789

IUPAC(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
SMILESCCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@]2(C)Cc3sc(NS(=O)(=O)c4cccc5cccnc45)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C29H38N4O4S2/c1-6-33(7-2)27(35)17(3)20-13-14-29(5)16-21-24(18(4)23(29)26(20)34)31-28(38-21)32-39(36,37)22-12-8-10-19-11-9-15-30-25(19)22/h8-12,15,17-18,20,23,26,34H,6-7,13-14,16H2,1-5H3,(H,31,32)/t17-,18-,20+,23+,26-,29+/m0/s1
InChIKeyDTPHVVXDPOCBTF-WSWJFWJMSA-N
MW570.78 g/mol
LogP5.05
Rot. Bonds7

About (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

(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 (PubChem CID 11879789) has the molecular formula C29H38N4O4S2 and a molecular weight of 570.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11879789
Molecular FormulaC29H38N4O4S2
Molecular Weight570.78 g/mol
Exact Mass570.23
IUPAC Name(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
SMILESCCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@]2(C)Cc3sc(NS(=O)(=O)c4cccc5cccnc45)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C29H38N4O4S2/c1-6-33(7-2)27(35)17(3)20-13-14-29(5)16-21-24(18(4)23(29)26(20)34)31-28(38-21)32-39(36,37)22-12-8-10-19-11-9-15-30-25(19)22/h8-12,15,17-18,20,23,26,34H,6-7,13-14,16H2,1-5H3,(H,31,32)/t17-,18-,20+,23+,26-,29+/m0/s1
InChIKeyDTPHVVXDPOCBTF-WSWJFWJMSA-N
XLogP5.05
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(4S,4aS,5S,6S,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-methyl-N-prop-2-enylpropanamide
CID 11879785
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,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
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)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-benzyl-N-methylpropanamide
CID 44716718
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]-3,3-dimethylbutanamide
CID 11866683
(2S)-2-[(4S,4aS,5S,6S,8aS)-2-anilino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide
CID 11866474
N-[(4R,4aS,5S,6R,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]-2-(dimethylamino)acetamide
CID 163136657
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
(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide
CID 28962886
N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
CID 11866705
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@]2(C)Cc3sc(NS(=O)(=O)c4cccc5cccnc45)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (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?
The InChIKey is DTPHVVXDPOCBTF-WSWJFWJMSA-N. The full InChI is InChI=1S/C29H38N4O4S2/c1-6-33(7-2)27(35)17(3)20-13-14-29(5)16-21-24(18(4)23(29)26(20)34)31-28(38-21)32-39(36,37)22-12-8-10-19-11-9-15-30-25(19)22/h8-12,15,17-18,20,23,26,34H,6-7,13-14,16H2,1-5H3,(H,31,32)/t17-,18-,20+,23+,26-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 570.78 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11879789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).