1-[(R)-cyclopropyl(thiophen-2-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

C21H27N3OS — CID 25470742

IUPAC1-[(R)-cyclopropyl(thiophen-2-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(CN2CCCC2)cc1)N[C@@H](c1cccs1)C1CC1
InChIInChI=1S/C21H27N3OS/c25-21(23-20(18-9-10-18)19-4-3-13-26-19)22-14-16-5-7-17(8-6-16)15-24-11-1-2-12-24/h3-8,13,18,20H,1-2,9-12,14-15H2,(H2,22,23,25)/t20-/m1/s1
InChIKeyYQHBAKJYNFUGFP-HXUWFJFHSA-N
MW369.53 g/mol
LogP4.29
Rot. Bonds7

About 1-[(R)-cyclopropyl(thiophen-2-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

1-[(R)-cyclopropyl(thiophen-2-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (PubChem CID 25470742) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-[(R)-cyclopropyl(thiophen-2-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(R)-cyclopropyl(thiophen-2-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
PubChem CID25470742
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name1-[(R)-cyclopropyl(thiophen-2-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(CN2CCCC2)cc1)N[C@@H](c1cccs1)C1CC1
InChIInChI=1S/C21H27N3OS/c25-21(23-20(18-9-10-18)19-4-3-13-26-19)22-14-16-5-7-17(8-6-16)15-24-11-1-2-12-24/h3-8,13,18,20H,1-2,9-12,14-15H2,(H2,22,23,25)/t20-/m1/s1
InChIKeyYQHBAKJYNFUGFP-HXUWFJFHSA-N
XLogP4.29
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(R)-cyclopropyl(thiophen-2-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-[cyclopropyl(phenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 46673701
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 9400507
4-[[[cyclopropyl(thiophen-2-yl)methyl]amino]methyl]benzoic acid
CID 122030123
1-[(R)-cyclopentyl(thiophen-2-yl)methyl]-3-methylurea
CID 94152755
2-[[cyclopropyl(thiophen-2-yl)methyl]amino]-1-pyrrolidin-1-ylethanone
CID 113220009
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394566
1-[(R)-cyclopentyl(thiophen-2-yl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 94120629
N-methyl-4-(pyrrolidin-1-ylmethyl)-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 97021387
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 60548428
1-[(4-fluorophenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 51291099
1-[(R)-cyclopropyl(phenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 41257535
N-[cyclopentyl(thiophen-2-yl)methyl]piperidine-4-carboxamide
CID 43697912

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-cyclopropyl(thiophen-2-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(R)-cyclopropyl(thiophen-2-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (CID 25470742) is 1-[(R)-cyclopropyl(thiophen-2-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(R)-cyclopropyl(thiophen-2-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(R)-cyclopropyl(thiophen-2-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is O=C(NCc1ccc(CN2CCCC2)cc1)N[C@@H](c1cccs1)C1CC1.
What is the InChIKey of 1-[(R)-cyclopropyl(thiophen-2-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is YQHBAKJYNFUGFP-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H27N3OS/c25-21(23-20(18-9-10-18)19-4-3-13-26-19)22-14-16-5-7-17(8-6-16)15-24-11-1-2-12-24/h3-8,13,18,20H,1-2,9-12,14-15H2,(H2,22,23,25)/t20-/m1/s1.
What are the key properties of 1-[(R)-cyclopropyl(thiophen-2-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
1-[(R)-cyclopropyl(thiophen-2-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 369.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-cyclopropyl(thiophen-2-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 25470742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).