[1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea

C15H21ClN6OS — CID 28956509

IUPAC[1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea
SMILESNC(=O)NCc1cn(CC2CCN(Cc3ccc(Cl)s3)CC2)nn1
InChIInChI=1S/C15H21ClN6OS/c16-14-2-1-13(24-14)10-21-5-3-11(4-6-21)8-22-9-12(19-20-22)7-18-15(17)23/h1-2,9,11H,3-8,10H2,(H3,17,18,23)
InChIKeySBABQSZZLPYZGS-UHFFFAOYSA-N
MW368.89 g/mol
LogP2.07
Rot. Bonds6

About [1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea

[1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea (PubChem CID 28956509) has the molecular formula C15H21ClN6OS and a molecular weight of 368.89 g/mol. Its IUPAC name is [1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea.

Molecular Properties

Compound Name[1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea
PubChem CID28956509
Molecular FormulaC15H21ClN6OS
Molecular Weight368.89 g/mol
Exact Mass368.12
IUPAC Name[1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea
SMILESNC(=O)NCc1cn(CC2CCN(Cc3ccc(Cl)s3)CC2)nn1
InChIInChI=1S/C15H21ClN6OS/c16-14-2-1-13(24-14)10-21-5-3-11(4-6-21)8-22-9-12(19-20-22)7-18-15(17)23/h1-2,9,11H,3-8,10H2,(H3,17,18,23)
InChIKeySBABQSZZLPYZGS-UHFFFAOYSA-N
XLogP2.07
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea?
The IUPAC name of [1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea (CID 28956509) is [1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea.
What is the SMILES notation for [1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea?
The canonical SMILES for [1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea is NC(=O)NCc1cn(CC2CCN(Cc3ccc(Cl)s3)CC2)nn1.
What is the InChIKey of [1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea?
The InChIKey is SBABQSZZLPYZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN6OS/c16-14-2-1-13(24-14)10-21-5-3-11(4-6-21)8-22-9-12(19-20-22)7-18-15(17)23/h1-2,9,11H,3-8,10H2,(H3,17,18,23).
What are the key properties of [1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea?
[1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea has a molecular weight of 368.89 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea is sourced from PubChem (CID 28956509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).