1-(cyclopropylmethyl)-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea

C21H33N3O3S — CID 24732271

IUPAC1-(cyclopropylmethyl)-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(CC1CC1)C1CCN(Cc2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C21H33N3O3S/c1-16(2)22-21(25)24(14-17-8-9-17)19-10-12-23(13-11-19)15-18-6-4-5-7-20(18)28(3,26)27/h4-7,16-17,19H,8-15H2,1-3H3,(H,22,25)
InChIKeyGPLBZAMHPDWVOQ-UHFFFAOYSA-N
MW407.58 g/mol
LogP2.88
Rot. Bonds7

About 1-(cyclopropylmethyl)-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea

1-(cyclopropylmethyl)-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea (PubChem CID 24732271) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea
PubChem CID24732271
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name1-(cyclopropylmethyl)-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(CC1CC1)C1CCN(Cc2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C21H33N3O3S/c1-16(2)22-21(25)24(14-17-8-9-17)19-10-12-23(13-11-19)15-18-6-4-5-7-20(18)28(3,26)27/h4-7,16-17,19H,8-15H2,1-3H3,(H,22,25)
InChIKeyGPLBZAMHPDWVOQ-UHFFFAOYSA-N
XLogP2.88
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(cyclopropylmethyl)-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea?
The IUPAC name of 1-(cyclopropylmethyl)-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea (CID 24732271) is 1-(cyclopropylmethyl)-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-(cyclopropylmethyl)-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-(cyclopropylmethyl)-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea is CC(C)NC(=O)N(CC1CC1)C1CCN(Cc2ccccc2S(C)(=O)=O)CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea?
The InChIKey is GPLBZAMHPDWVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-16(2)22-21(25)24(14-17-8-9-17)19-10-12-23(13-11-19)15-18-6-4-5-7-20(18)28(3,26)27/h4-7,16-17,19H,8-15H2,1-3H3,(H,22,25).
What are the key properties of 1-(cyclopropylmethyl)-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea?
1-(cyclopropylmethyl)-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea has a molecular weight of 407.58 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-1-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-3-propan-2-ylurea is sourced from PubChem (CID 24732271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).