N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide

C18H21ClFN5OS — CID 71072734

IUPACN-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide
SMILESCC1=C(c2cc(C(=O)NC(CN)Cc3cccc(F)c3)sc2Cl)N(C)NN1
InChIInChI=1S/C18H21ClFN5OS/c1-10-16(25(2)24-23-10)14-8-15(27-17(14)19)18(26)22-13(9-21)7-11-4-3-5-12(20)6-11/h3-6,8,13,23-24H,7,9,21H2,1-2H3,(H,22,26)
InChIKeyVGDBWOPMDWSGNU-UHFFFAOYSA-N
MW409.92 g/mol
LogP2.48
Rot. Bonds6

About N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide

N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide (PubChem CID 71072734) has the molecular formula C18H21ClFN5OS and a molecular weight of 409.92 g/mol. Its IUPAC name is N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide
PubChem CID71072734
Molecular FormulaC18H21ClFN5OS
Molecular Weight409.92 g/mol
Exact Mass409.11
IUPAC NameN-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide
SMILESCC1=C(c2cc(C(=O)NC(CN)Cc3cccc(F)c3)sc2Cl)N(C)NN1
InChIInChI=1S/C18H21ClFN5OS/c1-10-16(25(2)24-23-10)14-8-15(27-17(14)19)18(26)22-13(9-21)7-11-4-3-5-12(20)6-11/h3-6,8,13,23-24H,7,9,21H2,1-2H3,(H,22,26)
InChIKeyVGDBWOPMDWSGNU-UHFFFAOYSA-N
XLogP2.48
TPSA82.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide (CID 71072734) is N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide is CC1=C(c2cc(C(=O)NC(CN)Cc3cccc(F)c3)sc2Cl)N(C)NN1.
What is the InChIKey of N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide?
The InChIKey is VGDBWOPMDWSGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5OS/c1-10-16(25(2)24-23-10)14-8-15(27-17(14)19)18(26)22-13(9-21)7-11-4-3-5-12(20)6-11/h3-6,8,13,23-24H,7,9,21H2,1-2H3,(H,22,26).
What are the key properties of N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide?
N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide has a molecular weight of 409.92 g/mol, XLogP of 2.48, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 71072734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).