1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea

C19H27N5OS — CID 118779593

IUPAC1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
SMILESCc1nnc(CCNC(=O)Nc2cccc(CN3CCCCC3C)c2)s1
InChIInChI=1S/C19H27N5OS/c1-14-6-3-4-11-24(14)13-16-7-5-8-17(12-16)21-19(25)20-10-9-18-23-22-15(2)26-18/h5,7-8,12,14H,3-4,6,9-11,13H2,1-2H3,(H2,20,21,25)
InChIKeyBKHVGCAPUQROMR-UHFFFAOYSA-N
MW373.53 g/mol
LogP3.59
Rot. Bonds6

About 1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea

1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea (PubChem CID 118779593) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
PubChem CID118779593
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
SMILESCc1nnc(CCNC(=O)Nc2cccc(CN3CCCCC3C)c2)s1
InChIInChI=1S/C19H27N5OS/c1-14-6-3-4-11-24(14)13-16-7-5-8-17(12-16)21-19(25)20-10-9-18-23-22-15(2)26-18/h5,7-8,12,14H,3-4,6,9-11,13H2,1-2H3,(H2,20,21,25)
InChIKeyBKHVGCAPUQROMR-UHFFFAOYSA-N
XLogP3.59
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2-amino-1,3-thiazol-4-yl)propyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea
CID 125179187
1-(3-methylphenyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 51244180
1-(1H-indol-4-ylmethyl)-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea
CID 125157393
2-methyl-N-[3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 92627356
1-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea
CID 97444839
5-methyl-N-[3-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871048
2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide
CID 46951966
N-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 92627414
N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
CID 92871066
N-(3-chlorophenyl)-5-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 92875905
1-methyl-3-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-1-(2-pyridin-2-ylethyl)urea
CID 72848016

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea?
The IUPAC name of 1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea (CID 118779593) is 1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea is Cc1nnc(CCNC(=O)Nc2cccc(CN3CCCCC3C)c2)s1.
What is the InChIKey of 1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea?
The InChIKey is BKHVGCAPUQROMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-14-6-3-4-11-24(14)13-16-7-5-8-17(12-16)21-19(25)20-10-9-18-23-22-15(2)26-18/h5,7-8,12,14H,3-4,6,9-11,13H2,1-2H3,(H2,20,21,25).
What are the key properties of 1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea?
1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea has a molecular weight of 373.53 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea is sourced from PubChem (CID 118779593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).