1-[5-(4-benzhydrylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea

C29H29N5O2S — CID 16897004

IUPAC1-[5-(4-benzhydrylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
SMILESCc1nc(NC(=O)Nc2ccccc2)sc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H29N5O2S/c1-21-26(37-29(30-21)32-28(36)31-24-15-9-4-10-16-24)27(35)34-19-17-33(18-20-34)25(22-11-5-2-6-12-22)23-13-7-3-8-14-23/h2-16,25H,17-20H2,1H3,(H2,30,31,32,36)
InChIKeyJWOKAWSNNZQAEJ-UHFFFAOYSA-N
MW511.65 g/mol
LogP5.64
Rot. Bonds6

About 1-[5-(4-benzhydrylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea

1-[5-(4-benzhydrylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea (PubChem CID 16897004) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is 1-[5-(4-benzhydrylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-(4-benzhydrylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
PubChem CID16897004
Molecular FormulaC29H29N5O2S
Molecular Weight511.65 g/mol
Exact Mass511.20
IUPAC Name1-[5-(4-benzhydrylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
SMILESCc1nc(NC(=O)Nc2ccccc2)sc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H29N5O2S/c1-21-26(37-29(30-21)32-28(36)31-24-15-9-4-10-16-24)27(35)34-19-17-33(18-20-34)25(22-11-5-2-6-12-22)23-13-7-3-8-14-23/h2-16,25H,17-20H2,1H3,(H2,30,31,32,36)
InChIKeyJWOKAWSNNZQAEJ-UHFFFAOYSA-N
XLogP5.64
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897007
1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897009
1-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea
CID 16897245
1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897012
1-(3-methylphenyl)-3-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]urea
CID 16897133
1-(3-chlorophenyl)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]urea
CID 16897412
4-methyl-2-(phenylcarbamoylamino)-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide
CID 16897031
(4-benzhydrylpiperazin-1-yl)-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
CID 39080626
1-[5-(4-benzylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea
CID 16897707
1-(4-chlorophenyl)-3-[5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea
CID 16897564
1-(4-chlorophenyl)-3-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea
CID 16897565
1-(4-chlorophenyl)-3-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]urea
CID 16897556

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-benzhydrylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-(4-benzhydrylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea (CID 16897004) is 1-[5-(4-benzhydrylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-(4-benzhydrylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-(4-benzhydrylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea is Cc1nc(NC(=O)Nc2ccccc2)sc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[5-(4-benzhydrylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea?
The InChIKey is JWOKAWSNNZQAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-21-26(37-29(30-21)32-28(36)31-24-15-9-4-10-16-24)27(35)34-19-17-33(18-20-34)25(22-11-5-2-6-12-22)23-13-7-3-8-14-23/h2-16,25H,17-20H2,1H3,(H2,30,31,32,36).
What are the key properties of 1-[5-(4-benzhydrylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea?
1-[5-(4-benzhydrylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea has a molecular weight of 511.65 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-benzhydrylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 16897004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).