(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C25H27N5O3S — CID 40780676

IUPAC(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(-n4cccn4)cc3)S[C@@H]21
InChIInChI=1S/C25H27N5O3S/c1-29(15-16-6-3-2-4-7-16)24(33)19-14-20(31)22(32)21-23(19)34-25(28-21)27-17-8-10-18(11-9-17)30-13-5-12-26-30/h2-13,19-23,31-32H,14-15H2,1H3,(H,27,28)/t19-,20+,21-,22-,23+/m0/s1
InChIKeyRZQOTBSRYKSYCM-MFKCLSPESA-N
MW477.59 g/mol
LogP2.52
Rot. Bonds5

About (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 40780676) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID40780676
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(-n4cccn4)cc3)S[C@@H]21
InChIInChI=1S/C25H27N5O3S/c1-29(15-16-6-3-2-4-7-16)24(33)19-14-20(31)22(32)21-23(19)34-25(28-21)27-17-8-10-18(11-9-17)30-13-5-12-26-30/h2-13,19-23,31-32H,14-15H2,1H3,(H,27,28)/t19-,20+,21-,22-,23+/m0/s1
InChIKeyRZQOTBSRYKSYCM-MFKCLSPESA-N
XLogP2.52
TPSA102.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-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)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 40780676) is (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is CN(Cc1ccccc1)C(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(-n4cccn4)cc3)S[C@@H]21.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is RZQOTBSRYKSYCM-MFKCLSPESA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-29(15-16-6-3-2-4-7-16)24(33)19-14-20(31)22(32)21-23(19)34-25(28-21)27-17-8-10-18(11-9-17)30-13-5-12-26-30/h2-13,19-23,31-32H,14-15H2,1H3,(H,27,28)/t19-,20+,21-,22-,23+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 40780676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).