(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

C20H31N3O2S — CID 44716626

IUPAC(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
SMILESCNc1nc2c(s1)C[C@]1(C)CCC([C@H](C)C(=O)NC3CC3)[C@H](O)[C@H]1[C@@H]2C
InChIInChI=1S/C20H31N3O2S/c1-10(18(25)22-12-5-6-12)13-7-8-20(3)9-14-16(23-19(21-4)26-14)11(2)15(20)17(13)24/h10-13,15,17,24H,5-9H2,1-4H3,(H,21,23)(H,22,25)/t10-,11-,13?,15+,17-,20-/m0/s1
InChIKeyFXBYIZYYANCMKC-NEHQURBSSA-N
MW377.55 g/mol
LogP3.15
Rot. Bonds4

About (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

(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 (PubChem CID 44716626) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44716626
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name(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
SMILESCNc1nc2c(s1)C[C@]1(C)CCC([C@H](C)C(=O)NC3CC3)[C@H](O)[C@H]1[C@@H]2C
InChIInChI=1S/C20H31N3O2S/c1-10(18(25)22-12-5-6-12)13-7-8-20(3)9-14-16(23-19(21-4)26-14)11(2)15(20)17(13)24/h10-13,15,17,24H,5-9H2,1-4H3,(H,21,23)(H,22,25)/t10-,11-,13?,15+,17-,20-/m0/s1
InChIKeyFXBYIZYYANCMKC-NEHQURBSSA-N
XLogP3.15
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNc1nc2c(s1)C[C@]1(C)CCC([C@H](C)C(=O)NC3CC3)[C@H](O)[C@H]1[C@@H]2C.
What is the InChIKey of (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?
The InChIKey is FXBYIZYYANCMKC-NEHQURBSSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-10(18(25)22-12-5-6-12)13-7-8-20(3)9-14-16(23-19(21-4)26-14)11(2)15(20)17(13)24/h10-13,15,17,24H,5-9H2,1-4H3,(H,21,23)(H,22,25)/t10-,11-,13?,15+,17-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 377.55 g/mol, XLogP of 3.15, 4 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,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 is sourced from PubChem (CID 44716626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).