1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea

C17H22N6O — CID 97282072

IUPAC1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea
SMILESCC(C)(C)[C@@H](Cn1ccnc1)NC(=O)Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C17H22N6O/c1-17(2,3)15(10-23-7-6-18-11-23)21-16(24)20-13-4-5-14-12(8-13)9-19-22-14/h4-9,11,15H,10H2,1-3H3,(H,19,22)(H2,20,21,24)/t15-/m1/s1
InChIKeyDSSFPOUDSRUHEJ-OAHLLOKOSA-N
MW326.40 g/mol
LogP3.00
Rot. Bonds4

About 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea

1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea (PubChem CID 97282072) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea.

Molecular Properties

Compound Name1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea
PubChem CID97282072
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea
SMILESCC(C)(C)[C@@H](Cn1ccnc1)NC(=O)Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C17H22N6O/c1-17(2,3)15(10-23-7-6-18-11-23)21-16(24)20-13-4-5-14-12(8-13)9-19-22-14/h4-9,11,15H,10H2,1-3H3,(H,19,22)(H2,20,21,24)/t15-/m1/s1
InChIKeyDSSFPOUDSRUHEJ-OAHLLOKOSA-N
XLogP3.00
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea
CID 93233544
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea
CID 125167700
1-(4-acetylphenyl)-3-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)urea
CID 72941380
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-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 118778636
N-[4-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamoylamino]-2-methoxyphenyl]pyridine-3-carboxamide
CID 51118182
4-[[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]carbamoylamino]-N-(1,3-thiazol-2-yl)benzamide
CID 94825715
1-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]-3-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]urea
CID 94805776
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
CID 71887640
1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(2-methoxy-5-nitrophenyl)urea
CID 94102406
N-(1H-indazol-5-yl)-4,4-dimethylpentanamide
CID 155236090

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea?
The IUPAC name of 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea (CID 97282072) is 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea.
What is the SMILES notation for 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea?
The canonical SMILES for 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea is CC(C)(C)[C@@H](Cn1ccnc1)NC(=O)Nc1ccc2[nH]ncc2c1.
What is the InChIKey of 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea?
The InChIKey is DSSFPOUDSRUHEJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N6O/c1-17(2,3)15(10-23-7-6-18-11-23)21-16(24)20-13-4-5-14-12(8-13)9-19-22-14/h4-9,11,15H,10H2,1-3H3,(H,19,22)(H2,20,21,24)/t15-/m1/s1.
What are the key properties of 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea?
1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea has a molecular weight of 326.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea is sourced from PubChem (CID 97282072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).