(3R,7aR)-7a-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C15H21N5O2S — CID 100596873

IUPAC(3R,7aR)-7a-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1nnc2n1C[C@H](NC(=O)[C@@H]1CS[C@]3(C)CCC(=O)N13)CC2
InChIInChI=1S/C15H21N5O2S/c1-9-17-18-12-4-3-10(7-19(9)12)16-14(22)11-8-23-15(2)6-5-13(21)20(11)15/h10-11H,3-8H2,1-2H3,(H,16,22)/t10-,11+,15-/m1/s1
InChIKeyIWGHUVQOWCAHDN-JRPNMDOOSA-N
MW335.43 g/mol
LogP0.47
Rot. Bonds2

About (3R,7aR)-7a-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3R,7aR)-7a-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 100596873) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is (3R,7aR)-7a-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3R,7aR)-7a-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID100596873
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name(3R,7aR)-7a-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1nnc2n1C[C@H](NC(=O)[C@@H]1CS[C@]3(C)CCC(=O)N13)CC2
InChIInChI=1S/C15H21N5O2S/c1-9-17-18-12-4-3-10(7-19(9)12)16-14(22)11-8-23-15(2)6-5-13(21)20(11)15/h10-11H,3-8H2,1-2H3,(H,16,22)/t10-,11+,15-/m1/s1
InChIKeyIWGHUVQOWCAHDN-JRPNMDOOSA-N
XLogP0.47
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,7aR)-7a-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide with MolForge

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Related Compounds

7a-methyl-5-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 86771959
(3S,7aS)-N-cyclopentyl-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 95249508
N-cyclohexyl-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42892801
7a-methyl-5-oxo-N-pyrrolidin-3-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 119450759
cis-(1S,3R)-3-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120676830
N-methoxy-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 60716851
(3S,7aR)-7a-methyl-5-oxo-N-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94334881
N-(cyclobutylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 71896465
(3R,7aS)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 52530135
(3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94330442
(3R,7aR)-N-(3,5-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9097116
(3R,7aS)-7a-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 41291428

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-7a-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3R,7aR)-7a-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 100596873) is (3R,7aR)-7a-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3R,7aR)-7a-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3R,7aR)-7a-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is Cc1nnc2n1C[C@H](NC(=O)[C@@H]1CS[C@]3(C)CCC(=O)N13)CC2.
What is the InChIKey of (3R,7aR)-7a-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is IWGHUVQOWCAHDN-JRPNMDOOSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-9-17-18-12-4-3-10(7-19(9)12)16-14(22)11-8-23-15(2)6-5-13(21)20(11)15/h10-11H,3-8H2,1-2H3,(H,16,22)/t10-,11+,15-/m1/s1.
What are the key properties of (3R,7aR)-7a-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3R,7aR)-7a-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 335.43 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-7a-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 100596873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).