1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea

C20H29N5OS — CID 125179187

IUPAC1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea
SMILESC[C@H]1CCCCN1Cc1cccc(NC(=O)NCCCc2csc(N)n2)c1
InChIInChI=1S/C20H29N5OS/c1-15-6-2-3-11-25(15)13-16-7-4-8-17(12-16)24-20(26)22-10-5-9-18-14-27-19(21)23-18/h4,7-8,12,14-15H,2-3,5-6,9-11,13H2,1H3,(H2,21,23)(H2,22,24,26)/t15-/m0/s1
InChIKeyZJFNPJQNJVYFDG-HNNXBMFYSA-N
MW387.55 g/mol
LogP3.85
Rot. Bonds7

About 1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea

1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea (PubChem CID 125179187) has the molecular formula C20H29N5OS and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea
PubChem CID125179187
Molecular FormulaC20H29N5OS
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC Name1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea
SMILESC[C@H]1CCCCN1Cc1cccc(NC(=O)NCCCc2csc(N)n2)c1
InChIInChI=1S/C20H29N5OS/c1-15-6-2-3-11-25(15)13-16-7-4-8-17(12-16)24-20(26)22-10-5-9-18-14-27-19(21)23-18/h4,7-8,12,14-15H,2-3,5-6,9-11,13H2,1H3,(H2,21,23)(H2,22,24,26)/t15-/m0/s1
InChIKeyZJFNPJQNJVYFDG-HNNXBMFYSA-N
XLogP3.85
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[3-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]phenyl]urea
CID 97434234
1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
CID 118779593
1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea
CID 97452094
1-(3-methylphenyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 51244180
1-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea
CID 97444839
1-(1H-indol-4-ylmethyl)-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea
CID 125157393
N-[3-(aminomethyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide
CID 16779184
1-(4-aminophenyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 43468974
1-methyl-3-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-1-(2-pyridin-2-ylethyl)urea
CID 72848016
2-amino-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
CID 62794675
1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 124924200
1-[3-(aminomethyl)phenyl]-3-(3-cyclopentylpropyl)urea
CID 106016510

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea?
The IUPAC name of 1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea (CID 125179187) is 1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea?
The canonical SMILES for 1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea is C[C@H]1CCCCN1Cc1cccc(NC(=O)NCCCc2csc(N)n2)c1.
What is the InChIKey of 1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea?
The InChIKey is ZJFNPJQNJVYFDG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N5OS/c1-15-6-2-3-11-25(15)13-16-7-4-8-17(12-16)24-20(26)22-10-5-9-18-14-27-19(21)23-18/h4,7-8,12,14-15H,2-3,5-6,9-11,13H2,1H3,(H2,21,23)(H2,22,24,26)/t15-/m0/s1.
What are the key properties of 1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea?
1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea has a molecular weight of 387.55 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea is sourced from PubChem (CID 125179187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).