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

C18H22FN5OS — CID 71072648

IUPACN-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide
SMILESCC1=C(c2csc(C(=O)NC(CN)Cc3cccc(F)c3)c2)N(C)NN1
InChIInChI=1S/C18H22FN5OS/c1-11-17(24(2)23-22-11)13-8-16(26-10-13)18(25)21-15(9-20)7-12-4-3-5-14(19)6-12/h3-6,8,10,15,22-23H,7,9,20H2,1-2H3,(H,21,25)
InChIKeyIDZMBPBNLUQVES-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.83
Rot. Bonds6

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

N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide (PubChem CID 71072648) has the molecular formula C18H22FN5OS and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide
PubChem CID71072648
Molecular FormulaC18H22FN5OS
Molecular Weight375.47 g/mol
Exact Mass375.15
IUPAC NameN-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide
SMILESCC1=C(c2csc(C(=O)NC(CN)Cc3cccc(F)c3)c2)N(C)NN1
InChIInChI=1S/C18H22FN5OS/c1-11-17(24(2)23-22-11)13-8-16(26-10-13)18(25)21-15(9-20)7-12-4-3-5-14(19)6-12/h3-6,8,10,15,22-23H,7,9,20H2,1-2H3,(H,21,25)
InChIKeyIDZMBPBNLUQVES-UHFFFAOYSA-N
XLogP1.83
TPSA82.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.83
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]-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]-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide (CID 71072648) is N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-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]-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]-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide is CC1=C(c2csc(C(=O)NC(CN)Cc3cccc(F)c3)c2)N(C)NN1.
What is the InChIKey of N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide?
The InChIKey is IDZMBPBNLUQVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5OS/c1-11-17(24(2)23-22-11)13-8-16(26-10-13)18(25)21-15(9-20)7-12-4-3-5-14(19)6-12/h3-6,8,10,15,22-23H,7,9,20H2,1-2H3,(H,21,25).
What are the key properties of N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide?
N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 1.83, 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]-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 71072648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).