1-[(2R)-2-cyanopropyl]-1-methyl-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea

C17H27N5OS — CID 94030064

IUPAC1-[(2R)-2-cyanopropyl]-1-methyl-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea
SMILESC[C@@H](C#N)CN(C)C(=O)NC[C@H](c1cccs1)N1CCN(C)CC1
InChIInChI=1S/C17H27N5OS/c1-14(11-18)13-21(3)17(23)19-12-15(16-5-4-10-24-16)22-8-6-20(2)7-9-22/h4-5,10,14-15H,6-9,12-13H2,1-3H3,(H,19,23)/t14-,15+/m0/s1
InChIKeyCKVGRLUWQQBQGF-LSDHHAIUSA-N
MW349.50 g/mol
LogP1.84
Rot. Bonds6

About 1-[(2R)-2-cyanopropyl]-1-methyl-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea

1-[(2R)-2-cyanopropyl]-1-methyl-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea (PubChem CID 94030064) has the molecular formula C17H27N5OS and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[(2R)-2-cyanopropyl]-1-methyl-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-cyanopropyl]-1-methyl-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea
PubChem CID94030064
Molecular FormulaC17H27N5OS
Molecular Weight349.50 g/mol
Exact Mass349.19
IUPAC Name1-[(2R)-2-cyanopropyl]-1-methyl-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea
SMILESC[C@@H](C#N)CN(C)C(=O)NC[C@H](c1cccs1)N1CCN(C)CC1
InChIInChI=1S/C17H27N5OS/c1-14(11-18)13-21(3)17(23)19-12-15(16-5-4-10-24-16)22-8-6-20(2)7-9-22/h4-5,10,14-15H,6-9,12-13H2,1-3H3,(H,19,23)/t14-,15+/m0/s1
InChIKeyCKVGRLUWQQBQGF-LSDHHAIUSA-N
XLogP1.84
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-2-cyanopropyl]-1-methyl-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea with MolForge

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Related Compounds

1-(4-cyanophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea
CID 42951356
2-methoxy-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 94670619
N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]morpholine-4-carboxamide
CID 93159855
N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-2,2-diphenylacetamide
CID 8798410
2-[acetyl(methyl)amino]-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]acetamide
CID 94091306
2-(4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 51179491
N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-4-phenylbutanamide
CID 51728290
(E)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-phenylbut-2-enamide
CID 110303053
5-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]pyrazine-2-carboxamide
CID 47007671
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 55458080
2-(2,3-dihydro-1H-inden-5-yl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 94006411
1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea
CID 47022400

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-cyanopropyl]-1-methyl-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea?
The IUPAC name of 1-[(2R)-2-cyanopropyl]-1-methyl-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea (CID 94030064) is 1-[(2R)-2-cyanopropyl]-1-methyl-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea.
What is the SMILES notation for 1-[(2R)-2-cyanopropyl]-1-methyl-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea?
The canonical SMILES for 1-[(2R)-2-cyanopropyl]-1-methyl-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea is C[C@@H](C#N)CN(C)C(=O)NC[C@H](c1cccs1)N1CCN(C)CC1.
What is the InChIKey of 1-[(2R)-2-cyanopropyl]-1-methyl-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea?
The InChIKey is CKVGRLUWQQBQGF-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H27N5OS/c1-14(11-18)13-21(3)17(23)19-12-15(16-5-4-10-24-16)22-8-6-20(2)7-9-22/h4-5,10,14-15H,6-9,12-13H2,1-3H3,(H,19,23)/t14-,15+/m0/s1.
What are the key properties of 1-[(2R)-2-cyanopropyl]-1-methyl-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea?
1-[(2R)-2-cyanopropyl]-1-methyl-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea has a molecular weight of 349.50 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-cyanopropyl]-1-methyl-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea is sourced from PubChem (CID 94030064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).