(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C21H21N3O3S — CID 40780767

IUPAC(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESC#CCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cccc4ccccc34)S[C@@H]21
InChIInChI=1S/C21H21N3O3S/c1-2-10-22-20(27)14-11-16(25)18(26)17-19(14)28-21(24-17)23-15-9-5-7-12-6-3-4-8-13(12)15/h1,3-9,14,16-19,25-26H,10-11H2,(H,22,27)(H,23,24)/t14-,16+,17-,18-,19+/m0/s1
InChIKeyGVWNCSRIWXKIHC-YCVVXREPSA-N
MW395.48 g/mol
LogP1.58
Rot. Bonds3

About (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 40780767) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID40780767
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESC#CCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cccc4ccccc34)S[C@@H]21
InChIInChI=1S/C21H21N3O3S/c1-2-10-22-20(27)14-11-16(25)18(26)17-19(14)28-21(24-17)23-15-9-5-7-12-6-3-4-8-13(12)15/h1,3-9,14,16-19,25-26H,10-11H2,(H,22,27)(H,23,24)/t14-,16+,17-,18-,19+/m0/s1
InChIKeyGVWNCSRIWXKIHC-YCVVXREPSA-N
XLogP1.58
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 40780767) is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is C#CCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cccc4ccccc34)S[C@@H]21.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is GVWNCSRIWXKIHC-YCVVXREPSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-2-10-22-20(27)14-11-16(25)18(26)17-19(14)28-21(24-17)23-15-9-5-7-12-6-3-4-8-13(12)15/h1,3-9,14,16-19,25-26H,10-11H2,(H,22,27)(H,23,24)/t14-,16+,17-,18-,19+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 1.58, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 40780767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).