1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-methylamino]methyl]cyclopentan-1-ol

C16H20ClN3OS — CID 133495163

IUPAC1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-methylamino]methyl]cyclopentan-1-ol
SMILESCN(CC1(O)CCCC1)c1nnc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C16H20ClN3OS/c1-20(11-16(21)8-2-3-9-16)15-19-18-14(22-15)10-12-4-6-13(17)7-5-12/h4-7,21H,2-3,8-11H2,1H3
InChIKeyLMTSDWCTOMAPNL-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.52
Rot. Bonds5

About 1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-methylamino]methyl]cyclopentan-1-ol

1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-methylamino]methyl]cyclopentan-1-ol (PubChem CID 133495163) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-methylamino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-methylamino]methyl]cyclopentan-1-ol
PubChem CID133495163
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-methylamino]methyl]cyclopentan-1-ol
SMILESCN(CC1(O)CCCC1)c1nnc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C16H20ClN3OS/c1-20(11-16(21)8-2-3-9-16)15-19-18-14(22-15)10-12-4-6-13(17)7-5-12/h4-7,21H,2-3,8-11H2,1H3
InChIKeyLMTSDWCTOMAPNL-UHFFFAOYSA-N
XLogP3.52
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-methylamino]methyl]cyclopentan-1-ol?
The IUPAC name of 1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-methylamino]methyl]cyclopentan-1-ol (CID 133495163) is 1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-methylamino]methyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-methylamino]methyl]cyclopentan-1-ol?
The canonical SMILES for 1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-methylamino]methyl]cyclopentan-1-ol is CN(CC1(O)CCCC1)c1nnc(Cc2ccc(Cl)cc2)s1.
What is the InChIKey of 1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-methylamino]methyl]cyclopentan-1-ol?
The InChIKey is LMTSDWCTOMAPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-20(11-16(21)8-2-3-9-16)15-19-18-14(22-15)10-12-4-6-13(17)7-5-12/h4-7,21H,2-3,8-11H2,1H3.
What are the key properties of 1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-methylamino]methyl]cyclopentan-1-ol?
1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-methylamino]methyl]cyclopentan-1-ol has a molecular weight of 337.88 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-methylamino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 133495163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).