N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide

C18H19ClN5OS+ — CID 9000462

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
SMILESC[C@H]1c2ccsc2CC[NH+]1CC(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C18H18ClN5OS/c1-12-14-5-7-26-17(14)4-6-23(12)9-18(25)22-15-8-13(19)2-3-16(15)24-11-20-10-21-24/h2-3,5,7-8,10-12H,4,6,9H2,1H3,(H,22,25)/p+1/t12-/m0/s1
InChIKeyQTAHCXZXCWWKAU-LBPRGKRZSA-O
MW388.90 g/mol
LogP2.12
Rot. Bonds4

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide (PubChem CID 9000462) has the molecular formula C18H19ClN5OS+ and a molecular weight of 388.90 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
PubChem CID9000462
Molecular FormulaC18H19ClN5OS+
Molecular Weight388.90 g/mol
Exact Mass388.10
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
SMILESC[C@H]1c2ccsc2CC[NH+]1CC(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C18H18ClN5OS/c1-12-14-5-7-26-17(14)4-6-23(12)9-18(25)22-15-8-13(19)2-3-16(15)24-11-20-10-21-24/h2-3,5,7-8,10-12H,4,6,9H2,1H3,(H,22,25)/p+1/t12-/m0/s1
InChIKeyQTAHCXZXCWWKAU-LBPRGKRZSA-O
XLogP2.12
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide with MolForge

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002580
N-(4-chloro-2-fluorophenyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999938
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9002578
N-(2,3-dichlorophenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999932
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8974522
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide
CID 9116505
2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,5-dichlorophenyl)acetamide
CID 9002026
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl(1-thiophen-2-ylethyl)amino]acetamide
CID 51281899
N-(3,5-dimethylphenyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999842
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-dichloroanilino)acetamide
CID 37474179
N-(2-acetylphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9000226
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583209

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide (CID 9000462) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is C[C@H]1c2ccsc2CC[NH+]1CC(=O)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The InChIKey is QTAHCXZXCWWKAU-LBPRGKRZSA-O. The full InChI is InChI=1S/C18H18ClN5OS/c1-12-14-5-7-26-17(14)4-6-23(12)9-18(25)22-15-8-13(19)2-3-16(15)24-11-20-10-21-24/h2-3,5,7-8,10-12H,4,6,9H2,1H3,(H,22,25)/p+1/t12-/m0/s1.
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide has a molecular weight of 388.90 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is sourced from PubChem (CID 9000462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).