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

C14H16ClN3OS — CID 133494058

IUPAC[1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclopropyl]methanol
SMILESOCC1(CNc2nnc(Cc3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C14H16ClN3OS/c15-11-3-1-10(2-4-11)7-12-17-18-13(20-12)16-8-14(9-19)5-6-14/h1-4,19H,5-9H2,(H,16,18)
InChIKeySASZFYHRKUMOBM-UHFFFAOYSA-N
MW309.82 g/mol
LogP2.97
Rot. Bonds6

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

[1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclopropyl]methanol (PubChem CID 133494058) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is [1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclopropyl]methanol
PubChem CID133494058
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name[1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclopropyl]methanol
SMILESOCC1(CNc2nnc(Cc3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C14H16ClN3OS/c15-11-3-1-10(2-4-11)7-12-17-18-13(20-12)16-8-14(9-19)5-6-14/h1-4,19H,5-9H2,(H,16,18)
InChIKeySASZFYHRKUMOBM-UHFFFAOYSA-N
XLogP2.97
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 52.97
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]cyclopropyl]methanol?
The IUPAC name of [1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclopropyl]methanol (CID 133494058) is [1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclopropyl]methanol?
The canonical SMILES for [1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclopropyl]methanol is OCC1(CNc2nnc(Cc3ccc(Cl)cc3)s2)CC1.
What is the InChIKey of [1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclopropyl]methanol?
The InChIKey is SASZFYHRKUMOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c15-11-3-1-10(2-4-11)7-12-17-18-13(20-12)16-8-14(9-19)5-6-14/h1-4,19H,5-9H2,(H,16,18).
What are the key properties of [1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclopropyl]methanol?
[1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclopropyl]methanol has a molecular weight of 309.82 g/mol, XLogP of 2.97, 6 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]cyclopropyl]methanol is sourced from PubChem (CID 133494058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).