N-[1-[2-(3,3-dimethylazetidin-1-yl)acetyl]-5-methylpyrrolidin-3-yl]-4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxamide

C21H34N4O2S — CID 167978280

IUPACN-[1-[2-(3,3-dimethylazetidin-1-yl)acetyl]-5-methylpyrrolidin-3-yl]-4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(CC(C)C)sc1C(=O)NC1CC(C)N(C(=O)CN2CC(C)(C)C2)C1
InChIInChI=1S/C21H34N4O2S/c1-13(2)7-17-22-15(4)19(28-17)20(27)23-16-8-14(3)25(9-16)18(26)10-24-11-21(5,6)12-24/h13-14,16H,7-12H2,1-6H3,(H,23,27)
InChIKeyOHUOFDGYDQUOMX-UHFFFAOYSA-N
MW406.60 g/mol
LogP2.71
Rot. Bonds6

About N-[1-[2-(3,3-dimethylazetidin-1-yl)acetyl]-5-methylpyrrolidin-3-yl]-4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxamide

N-[1-[2-(3,3-dimethylazetidin-1-yl)acetyl]-5-methylpyrrolidin-3-yl]-4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxamide (PubChem CID 167978280) has the molecular formula C21H34N4O2S and a molecular weight of 406.60 g/mol. Its IUPAC name is N-[1-[2-(3,3-dimethylazetidin-1-yl)acetyl]-5-methylpyrrolidin-3-yl]-4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(3,3-dimethylazetidin-1-yl)acetyl]-5-methylpyrrolidin-3-yl]-4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxamide
PubChem CID167978280
Molecular FormulaC21H34N4O2S
Molecular Weight406.60 g/mol
Exact Mass406.24
IUPAC NameN-[1-[2-(3,3-dimethylazetidin-1-yl)acetyl]-5-methylpyrrolidin-3-yl]-4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(CC(C)C)sc1C(=O)NC1CC(C)N(C(=O)CN2CC(C)(C)C2)C1
InChIInChI=1S/C21H34N4O2S/c1-13(2)7-17-22-15(4)19(28-17)20(27)23-16-8-14(3)25(9-16)18(26)10-24-11-21(5,6)12-24/h13-14,16H,7-12H2,1-6H3,(H,23,27)
InChIKeyOHUOFDGYDQUOMX-UHFFFAOYSA-N
XLogP2.71
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 111661448
[(3R)-3-hydroxypyrrolidin-1-yl]-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanone
CID 111561381
1-[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356399
2-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 75429423
N-[1-(1-benzylpyrrolidin-3-yl)ethyl]-4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 75448910
2-(aminomethyl)-N-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide
CID 82117272
cis-(1S,3R)-3-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120675305
4-methyl-N-(3-methylbutyl)-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 110386501
N-cyclopropyl-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 71941859
4-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]benzoic acid
CID 91644928
4-methyl-2-(2-methylpropyl)-N-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide
CID 56803724
cis-(1R,3S)-3-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,3-dimethylazetidin-1-yl)acetyl]-5-methylpyrrolidin-3-yl]-4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-[2-(3,3-dimethylazetidin-1-yl)acetyl]-5-methylpyrrolidin-3-yl]-4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxamide (CID 167978280) is N-[1-[2-(3,3-dimethylazetidin-1-yl)acetyl]-5-methylpyrrolidin-3-yl]-4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-[2-(3,3-dimethylazetidin-1-yl)acetyl]-5-methylpyrrolidin-3-yl]-4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-[2-(3,3-dimethylazetidin-1-yl)acetyl]-5-methylpyrrolidin-3-yl]-4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxamide is Cc1nc(CC(C)C)sc1C(=O)NC1CC(C)N(C(=O)CN2CC(C)(C)C2)C1.
What is the InChIKey of N-[1-[2-(3,3-dimethylazetidin-1-yl)acetyl]-5-methylpyrrolidin-3-yl]-4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxamide?
The InChIKey is OHUOFDGYDQUOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S/c1-13(2)7-17-22-15(4)19(28-17)20(27)23-16-8-14(3)25(9-16)18(26)10-24-11-21(5,6)12-24/h13-14,16H,7-12H2,1-6H3,(H,23,27).
What are the key properties of N-[1-[2-(3,3-dimethylazetidin-1-yl)acetyl]-5-methylpyrrolidin-3-yl]-4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxamide?
N-[1-[2-(3,3-dimethylazetidin-1-yl)acetyl]-5-methylpyrrolidin-3-yl]-4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxamide has a molecular weight of 406.60 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,3-dimethylazetidin-1-yl)acetyl]-5-methylpyrrolidin-3-yl]-4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 167978280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).