N-(2-chloroethyl)-4-propyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide

C10H13ClF3N3OS — CID 107491953

IUPACN-(2-chloroethyl)-4-propyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)N(CCCl)CC(F)(F)F
InChIInChI=1S/C10H13ClF3N3OS/c1-2-3-7-8(19-16-15-7)9(18)17(5-4-11)6-10(12,13)14/h2-6H2,1H3
InChIKeyXVASNQVVPXQKAI-UHFFFAOYSA-N
MW315.75 g/mol
LogP2.73
Rot. Bonds6

About N-(2-chloroethyl)-4-propyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide

N-(2-chloroethyl)-4-propyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide (PubChem CID 107491953) has the molecular formula C10H13ClF3N3OS and a molecular weight of 315.75 g/mol. Its IUPAC name is N-(2-chloroethyl)-4-propyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-4-propyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
PubChem CID107491953
Molecular FormulaC10H13ClF3N3OS
Molecular Weight315.75 g/mol
Exact Mass315.04
IUPAC NameN-(2-chloroethyl)-4-propyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)N(CCCl)CC(F)(F)F
InChIInChI=1S/C10H13ClF3N3OS/c1-2-3-7-8(19-16-15-7)9(18)17(5-4-11)6-10(12,13)14/h2-6H2,1H3
InChIKeyXVASNQVVPXQKAI-UHFFFAOYSA-N
XLogP2.73
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N,N,4-triethyl-1,2,3-thiadiazole-5-carboxamide
CID 51073256
4-propyl-N-(2,2,2-trifluoroethyl)-1,2,3-thiadiazole-5-carboxamide
CID 45497132
2-[(4-Propylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264820
(4-Propyl-1,2,3-thiadiazol-5-yl)(2-(trifluoromethyl)piperidin-1-yl)methanone
CID 92092306
N-(2-hydroxyethyl)-4-propyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
CID 107483362
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 107491120
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-ethylthiadiazole-5-carboxamide
CID 107491121
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methylthiadiazole-5-carboxamide
CID 107491301
4-tert-butyl-N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide
CID 107491426
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-ethylthiadiazole-5-carboxamide
CID 107491727
N-(2-chloroethyl)-4-ethyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
CID 107492117
N-(2-chloroethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
CID 107492210

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-4-propyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
The IUPAC name of N-(2-chloroethyl)-4-propyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide (CID 107491953) is N-(2-chloroethyl)-4-propyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-4-propyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-4-propyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide is CCCc1nnsc1C(=O)N(CCCl)CC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-4-propyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
The InChIKey is XVASNQVVPXQKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3N3OS/c1-2-3-7-8(19-16-15-7)9(18)17(5-4-11)6-10(12,13)14/h2-6H2,1H3.
What are the key properties of N-(2-chloroethyl)-4-propyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
N-(2-chloroethyl)-4-propyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide has a molecular weight of 315.75 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-4-propyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide is sourced from PubChem (CID 107491953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).