(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

C19H29N3O2S — CID 11866827

IUPAC(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
SMILESC[C@H](C(=O)NC1CC1)[C@H]1CC[C@@]2(C)Cc3sc(N)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C19H29N3O2S/c1-9(17(24)21-11-4-5-11)12-6-7-19(3)8-13-15(22-18(20)25-13)10(2)14(19)16(12)23/h9-12,14,16,23H,4-8H2,1-3H3,(H2,20,22)(H,21,24)/t9-,10-,12+,14+,16-,19-/m0/s1
InChIKeyDOOTWSIZSJRCPQ-WIPTUGAVSA-N
MW363.53 g/mol
LogP2.69
Rot. Bonds3

About (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

(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 (PubChem CID 11866827) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11866827
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name(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
SMILESC[C@H](C(=O)NC1CC1)[C@H]1CC[C@@]2(C)Cc3sc(N)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C19H29N3O2S/c1-9(17(24)21-11-4-5-11)12-6-7-19(3)8-13-15(22-18(20)25-13)10(2)14(19)16(12)23/h9-12,14,16,23H,4-8H2,1-3H3,(H2,20,22)(H,21,24)/t9-,10-,12+,14+,16-,19-/m0/s1
InChIKeyDOOTWSIZSJRCPQ-WIPTUGAVSA-N
XLogP2.69
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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-[(4R,4aS,5S,6R,8aR)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-thiomorpholin-4-ylpropan-1-one
CID 163127055
(2S)-2-[(4S,4aS,5S,6R,8aR)-2-amino-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-enylpropanamide
CID 11866818
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
(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-(2-cyanoethyl)-N-methylpropanamide
CID 11866847
(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,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
2-(5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3867230
(2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ium-4-ylethyl)propanamide
CID 11866470
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](C(=O)NC1CC1)[C@H]1CC[C@@]2(C)Cc3sc(N)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (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?
The InChIKey is DOOTWSIZSJRCPQ-WIPTUGAVSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-9(17(24)21-11-4-5-11)12-6-7-19(3)8-13-15(22-18(20)25-13)10(2)14(19)16(12)23/h9-12,14,16,23H,4-8H2,1-3H3,(H2,20,22)(H,21,24)/t9-,10-,12+,14+,16-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 363.53 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11866827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).