1-[2-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea

C25H27N5OS — CID 26329645

IUPAC1-[2-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2cc3ccccc3s2)CC1
InChIInChI=1S/C25H27N5OS/c1-18-6-2-4-8-22(18)27-25(31)28-24-10-13-26-30(24)20-11-14-29(15-12-20)17-21-16-19-7-3-5-9-23(19)32-21/h2-10,13,16,20H,11-12,14-15,17H2,1H3,(H2,27,28,31)
InChIKeyYDRXMPBCFNNSDH-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.89
Rot. Bonds5

About 1-[2-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea

1-[2-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea (PubChem CID 26329645) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is 1-[2-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea
PubChem CID26329645
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name1-[2-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2cc3ccccc3s2)CC1
InChIInChI=1S/C25H27N5OS/c1-18-6-2-4-8-22(18)27-25(31)28-24-10-13-26-30(24)20-11-14-29(15-12-20)17-21-16-19-7-3-5-9-23(19)32-21/h2-10,13,16,20H,11-12,14-15,17H2,1H3,(H2,27,28,31)
InChIKeyYDRXMPBCFNNSDH-UHFFFAOYSA-N
XLogP5.89
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide
CID 26334914
1-[2-(1-but-3-enoylpiperidin-4-yl)pyrazol-3-yl]-3-(2-methylphenyl)urea
CID 25370807
1-[2-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea
CID 56754329
1-(2-chlorophenyl)-3-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea
CID 26321155
1-(2-methylphenyl)-3-[2-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea
CID 126461088
1-(2-chlorophenyl)-3-[2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazol-3-yl]urea
CID 42462202
2-methyl-N-[2-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide
CID 24793147
N-[2-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopentanecarboxamide
CID 56701108
1-(2-chlorophenyl)-3-[2-(1-propanoylpiperidin-4-yl)pyrazol-3-yl]urea
CID 56747961
1-(2-methoxyphenyl)-3-[2-[1-(3-phenylbutyl)piperidin-4-yl]pyrazol-3-yl]urea
CID 45242231
N-ethyl-4-[5-[(2-methoxyphenyl)carbamoylamino]pyrazol-1-yl]piperidine-1-carboxamide
CID 42513641
N-[2-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]pyrazol-3-yl]-2-methylbenzamide
CID 56749459

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[2-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea (CID 26329645) is 1-[2-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[2-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[2-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2cc3ccccc3s2)CC1.
What is the InChIKey of 1-[2-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea?
The InChIKey is YDRXMPBCFNNSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-18-6-2-4-8-22(18)27-25(31)28-24-10-13-26-30(24)20-11-14-29(15-12-20)17-21-16-19-7-3-5-9-23(19)32-21/h2-10,13,16,20H,11-12,14-15,17H2,1H3,(H2,27,28,31).
What are the key properties of 1-[2-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea?
1-[2-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea has a molecular weight of 445.59 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 26329645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).