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

C21H23N3O3S — CID 163135369

IUPAC(3aR,4R,5R,7R,7aR)-N-cyclopropyl-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(NC1CC1)[C@H]1CC(O)[C@H](O)[C@H]2N=C(Nc3cccc4ccccc34)S[C@@H]21
InChIInChI=1S/C21H23N3O3S/c25-16-10-14(20(27)22-12-8-9-12)19-17(18(16)26)24-21(28-19)23-15-7-3-5-11-4-1-2-6-13(11)15/h1-7,12,14,16-19,25-26H,8-10H2,(H,22,27)(H,23,24)/t14-,16?,17+,18-,19+/m0/s1
InChIKeyHSUWFJVLDPYFET-OWZPZPLSSA-N
MW397.50 g/mol
LogP2.11
Rot. Bonds3

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

(3aR,4R,5R,7R,7aR)-N-cyclopropyl-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 163135369) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (3aR,4R,5R,7R,7aR)-N-cyclopropyl-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aR,4R,5R,7R,7aR)-N-cyclopropyl-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID163135369
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(3aR,4R,5R,7R,7aR)-N-cyclopropyl-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(NC1CC1)[C@H]1CC(O)[C@H](O)[C@H]2N=C(Nc3cccc4ccccc34)S[C@@H]21
InChIInChI=1S/C21H23N3O3S/c25-16-10-14(20(27)22-12-8-9-12)19-17(18(16)26)24-21(28-19)23-15-7-3-5-11-4-1-2-6-13(11)15/h1-7,12,14,16-19,25-26H,8-10H2,(H,22,27)(H,23,24)/t14-,16?,17+,18-,19+/m0/s1
InChIKeyHSUWFJVLDPYFET-OWZPZPLSSA-N
XLogP2.11
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,5R,7R,7aR)-N-cyclopropyl-4,5-dihydroxy-2-(naphthalen-1-ylamino)-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 (3aR,4R,5R,7R,7aR)-N-cyclopropyl-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aR,4R,5R,7R,7aR)-N-cyclopropyl-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 163135369) is (3aR,4R,5R,7R,7aR)-N-cyclopropyl-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aR,4R,5R,7R,7aR)-N-cyclopropyl-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aR,4R,5R,7R,7aR)-N-cyclopropyl-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is O=C(NC1CC1)[C@H]1CC(O)[C@H](O)[C@H]2N=C(Nc3cccc4ccccc34)S[C@@H]21.
What is the InChIKey of (3aR,4R,5R,7R,7aR)-N-cyclopropyl-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is HSUWFJVLDPYFET-OWZPZPLSSA-N. The full InChI is InChI=1S/C21H23N3O3S/c25-16-10-14(20(27)22-12-8-9-12)19-17(18(16)26)24-21(28-19)23-15-7-3-5-11-4-1-2-6-13(11)15/h1-7,12,14,16-19,25-26H,8-10H2,(H,22,27)(H,23,24)/t14-,16?,17+,18-,19+/m0/s1.
What are the key properties of (3aR,4R,5R,7R,7aR)-N-cyclopropyl-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aR,4R,5R,7R,7aR)-N-cyclopropyl-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 2.11, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,7R,7aR)-N-cyclopropyl-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 163135369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).