(3R,9aR)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide

C26H35N5O3S — CID 160781430

IUPAC(3R,9aR)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide
SMILESCC[C@@H](C)C(=O)NC1CCC[C@H]2SC(C)(C)[C@@H](C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O
InChIInChI=1S/C26H35N5O3S/c1-6-16(2)23(32)27-19-13-10-14-21-30(25(19)34)22(26(4,5)35-21)24(33)28-20-15-17(3)29-31(20)18-11-8-7-9-12-18/h7-9,11-12,15-16,19,21-22H,6,10,13-14H2,1-5H3,(H,27,32)(H,28,33)/t16-,19?,21-,22-/m1/s1
InChIKeyCAYZCZAULCXOGE-GAQMHIEESA-N
MW497.67 g/mol
LogP3.88
Rot. Bonds6

About (3R,9aR)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide

(3R,9aR)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide (PubChem CID 160781430) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is (3R,9aR)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide.

Molecular Properties

Compound Name(3R,9aR)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide
PubChem CID160781430
Molecular FormulaC26H35N5O3S
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC Name(3R,9aR)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide
SMILESCC[C@@H](C)C(=O)NC1CCC[C@H]2SC(C)(C)[C@@H](C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O
InChIInChI=1S/C26H35N5O3S/c1-6-16(2)23(32)27-19-13-10-14-21-30(25(19)34)22(26(4,5)35-21)24(33)28-20-15-17(3)29-31(20)18-11-8-7-9-12-18/h7-9,11-12,15-16,19,21-22H,6,10,13-14H2,1-5H3,(H,27,32)(H,28,33)/t16-,19?,21-,22-/m1/s1
InChIKeyCAYZCZAULCXOGE-GAQMHIEESA-N
XLogP3.88
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,9aR)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,9aR)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide?
The IUPAC name of (3R,9aR)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide (CID 160781430) is (3R,9aR)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide.
What is the SMILES notation for (3R,9aR)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide?
The canonical SMILES for (3R,9aR)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide is CC[C@@H](C)C(=O)NC1CCC[C@H]2SC(C)(C)[C@@H](C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O.
What is the InChIKey of (3R,9aR)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide?
The InChIKey is CAYZCZAULCXOGE-GAQMHIEESA-N. The full InChI is InChI=1S/C26H35N5O3S/c1-6-16(2)23(32)27-19-13-10-14-21-30(25(19)34)22(26(4,5)35-21)24(33)28-20-15-17(3)29-31(20)18-11-8-7-9-12-18/h7-9,11-12,15-16,19,21-22H,6,10,13-14H2,1-5H3,(H,27,32)(H,28,33)/t16-,19?,21-,22-/m1/s1.
What are the key properties of (3R,9aR)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide?
(3R,9aR)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide has a molecular weight of 497.67 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9aR)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide is sourced from PubChem (CID 160781430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).