4-[[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]carbamoylamino]-N-(1,3-thiazol-2-yl)benzamide

C20H24N6O2S — CID 94825715

IUPAC4-[[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]carbamoylamino]-N-(1,3-thiazol-2-yl)benzamide
SMILESCC(C)(C)[C@@H](Cn1ccnc1)NC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIInChI=1S/C20H24N6O2S/c1-20(2,3)16(12-26-10-8-21-13-26)24-18(28)23-15-6-4-14(5-7-15)17(27)25-19-22-9-11-29-19/h4-11,13,16H,12H2,1-3H3,(H,22,25,27)(H2,23,24,28)/t16-/m1/s1
InChIKeyPBCVVSJRKWFDEI-MRXNPFEDSA-N
MW412.52 g/mol
LogP3.83
Rot. Bonds6

About 4-[[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]carbamoylamino]-N-(1,3-thiazol-2-yl)benzamide

4-[[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]carbamoylamino]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 94825715) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-[[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]carbamoylamino]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]carbamoylamino]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID94825715
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name4-[[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]carbamoylamino]-N-(1,3-thiazol-2-yl)benzamide
SMILESCC(C)(C)[C@@H](Cn1ccnc1)NC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIInChI=1S/C20H24N6O2S/c1-20(2,3)16(12-26-10-8-21-13-26)24-18(28)23-15-6-4-14(5-7-15)17(27)25-19-22-9-11-29-19/h4-11,13,16H,12H2,1-3H3,(H,22,25,27)(H2,23,24,28)/t16-/m1/s1
InChIKeyPBCVVSJRKWFDEI-MRXNPFEDSA-N
XLogP3.83
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-acetylphenyl)-3-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)urea
CID 72941380
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CID 93233544
1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 97455492
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea
CID 125167700
N-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-4-(methoxymethyl)benzamide
CID 95050216
1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea
CID 97282072
N-[4-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamoylamino]-2-methoxyphenyl]pyridine-3-carboxamide
CID 51118182
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CID 118778636
1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea
CID 94102393
N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2,3-dimethyl-1H-indole-5-carboxamide
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4-benzamido-N-[(2R)-1-imidazol-1-ylpropan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]carbamoylamino]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]carbamoylamino]-N-(1,3-thiazol-2-yl)benzamide (CID 94825715) is 4-[[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]carbamoylamino]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]carbamoylamino]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]carbamoylamino]-N-(1,3-thiazol-2-yl)benzamide is CC(C)(C)[C@@H](Cn1ccnc1)NC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-[[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]carbamoylamino]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is PBCVVSJRKWFDEI-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-20(2,3)16(12-26-10-8-21-13-26)24-18(28)23-15-6-4-14(5-7-15)17(27)25-19-22-9-11-29-19/h4-11,13,16H,12H2,1-3H3,(H,22,25,27)(H2,23,24,28)/t16-/m1/s1.
What are the key properties of 4-[[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]carbamoylamino]-N-(1,3-thiazol-2-yl)benzamide?
4-[[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]carbamoylamino]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 412.52 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]carbamoylamino]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 94825715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).