1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(hydroxymethyl)cycloheptyl]urea

C17H27N3O2S — CID 75379059

IUPAC1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(hydroxymethyl)cycloheptyl]urea
SMILESCc1csc(C(NC(=O)NC2CCCCCC2CO)C2CC2)n1
InChIInChI=1S/C17H27N3O2S/c1-11-10-23-16(18-11)15(12-7-8-12)20-17(22)19-14-6-4-2-3-5-13(14)9-21/h10,12-15,21H,2-9H2,1H3,(H2,19,20,22)
InChIKeyVBBNOORDHOJWGM-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.14
Rot. Bonds5

About 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(hydroxymethyl)cycloheptyl]urea

1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(hydroxymethyl)cycloheptyl]urea (PubChem CID 75379059) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(hydroxymethyl)cycloheptyl]urea.

Molecular Properties

Compound Name1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(hydroxymethyl)cycloheptyl]urea
PubChem CID75379059
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(hydroxymethyl)cycloheptyl]urea
SMILESCc1csc(C(NC(=O)NC2CCCCCC2CO)C2CC2)n1
InChIInChI=1S/C17H27N3O2S/c1-11-10-23-16(18-11)15(12-7-8-12)20-17(22)19-14-6-4-2-3-5-13(14)9-21/h10,12-15,21H,2-9H2,1H3,(H2,19,20,22)
InChIKeyVBBNOORDHOJWGM-UHFFFAOYSA-N
XLogP3.14
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(hydroxymethyl)cycloheptyl]urea?
The IUPAC name of 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(hydroxymethyl)cycloheptyl]urea (CID 75379059) is 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(hydroxymethyl)cycloheptyl]urea.
What is the SMILES notation for 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(hydroxymethyl)cycloheptyl]urea?
The canonical SMILES for 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(hydroxymethyl)cycloheptyl]urea is Cc1csc(C(NC(=O)NC2CCCCCC2CO)C2CC2)n1.
What is the InChIKey of 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(hydroxymethyl)cycloheptyl]urea?
The InChIKey is VBBNOORDHOJWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-11-10-23-16(18-11)15(12-7-8-12)20-17(22)19-14-6-4-2-3-5-13(14)9-21/h10,12-15,21H,2-9H2,1H3,(H2,19,20,22).
What are the key properties of 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(hydroxymethyl)cycloheptyl]urea?
1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(hydroxymethyl)cycloheptyl]urea has a molecular weight of 337.49 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(hydroxymethyl)cycloheptyl]urea is sourced from PubChem (CID 75379059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).