(5-chloro-1,3,4-thiadiazol-2-yl)-(4-methylazepan-1-yl)methanone

C10H14ClN3OS — CID 80618026

IUPAC(5-chloro-1,3,4-thiadiazol-2-yl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2nnc(Cl)s2)CC1
InChIInChI=1S/C10H14ClN3OS/c1-7-3-2-5-14(6-4-7)9(15)8-12-13-10(11)16-8/h7H,2-6H2,1H3
InChIKeyUSAJBWKUVCEZKK-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.45
Rot. Bonds1

About (5-chloro-1,3,4-thiadiazol-2-yl)-(4-methylazepan-1-yl)methanone

(5-chloro-1,3,4-thiadiazol-2-yl)-(4-methylazepan-1-yl)methanone (PubChem CID 80618026) has the molecular formula C10H14ClN3OS and a molecular weight of 259.76 g/mol. Its IUPAC name is (5-chloro-1,3,4-thiadiazol-2-yl)-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-1,3,4-thiadiazol-2-yl)-(4-methylazepan-1-yl)methanone
PubChem CID80618026
Molecular FormulaC10H14ClN3OS
Molecular Weight259.76 g/mol
Exact Mass259.05
IUPAC Name(5-chloro-1,3,4-thiadiazol-2-yl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2nnc(Cl)s2)CC1
InChIInChI=1S/C10H14ClN3OS/c1-7-3-2-5-14(6-4-7)9(15)8-12-13-10(11)16-8/h7H,2-6H2,1H3
InChIKeyUSAJBWKUVCEZKK-UHFFFAOYSA-N
XLogP2.45
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1,3,4-thiadiazol-2-yl)-(4-methylazepan-1-yl)methanone?
The IUPAC name of (5-chloro-1,3,4-thiadiazol-2-yl)-(4-methylazepan-1-yl)methanone (CID 80618026) is (5-chloro-1,3,4-thiadiazol-2-yl)-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for (5-chloro-1,3,4-thiadiazol-2-yl)-(4-methylazepan-1-yl)methanone?
The canonical SMILES for (5-chloro-1,3,4-thiadiazol-2-yl)-(4-methylazepan-1-yl)methanone is CC1CCCN(C(=O)c2nnc(Cl)s2)CC1.
What is the InChIKey of (5-chloro-1,3,4-thiadiazol-2-yl)-(4-methylazepan-1-yl)methanone?
The InChIKey is USAJBWKUVCEZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3OS/c1-7-3-2-5-14(6-4-7)9(15)8-12-13-10(11)16-8/h7H,2-6H2,1H3.
What are the key properties of (5-chloro-1,3,4-thiadiazol-2-yl)-(4-methylazepan-1-yl)methanone?
(5-chloro-1,3,4-thiadiazol-2-yl)-(4-methylazepan-1-yl)methanone has a molecular weight of 259.76 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1,3,4-thiadiazol-2-yl)-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 80618026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).