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

C16H20ClN3OS — CID 133493664

IUPAC1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol
SMILESOC1(CNc2nnc(Cc3ccc(Cl)cc3)s2)CCCCC1
InChIInChI=1S/C16H20ClN3OS/c17-13-6-4-12(5-7-13)10-14-19-20-15(22-14)18-11-16(21)8-2-1-3-9-16/h4-7,21H,1-3,8-11H2,(H,18,20)
InChIKeyJNVPZOFZSPOXRN-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.89
Rot. Bonds5

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

1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol (PubChem CID 133493664) 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]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol
PubChem CID133493664
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol
SMILESOC1(CNc2nnc(Cc3ccc(Cl)cc3)s2)CCCCC1
InChIInChI=1S/C16H20ClN3OS/c17-13-6-4-12(5-7-13)10-14-19-20-15(22-14)18-11-16(21)8-2-1-3-9-16/h4-7,21H,1-3,8-11H2,(H,18,20)
InChIKeyJNVPZOFZSPOXRN-UHFFFAOYSA-N
XLogP3.89
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.89
H-Bond Donors ≤ 52
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]amino]methyl]cyclohexan-1-ol?
The IUPAC name of 1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol (CID 133493664) is 1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol is OC1(CNc2nnc(Cc3ccc(Cl)cc3)s2)CCCCC1.
What is the InChIKey of 1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol?
The InChIKey is JNVPZOFZSPOXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c17-13-6-4-12(5-7-13)10-14-19-20-15(22-14)18-11-16(21)8-2-1-3-9-16/h4-7,21H,1-3,8-11H2,(H,18,20).
What are the key properties of 1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol?
1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol has a molecular weight of 337.88 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 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]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 133493664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).