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

C18H21ClFN5OS — CID 91157011

IUPACN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide
SMILESCC1N=NN(C)C1c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl
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/h3-6,8,10,13,16H,7,9,21H2,1-2H3,(H,22,26)/t10?,13-,16?/m0/s1
InChIKeyLOAPKWKDSJHVPQ-QCIACWGRSA-N
MW409.92 g/mol
LogP3.58
Rot. Bonds6

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

N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide (PubChem CID 91157011) has the molecular formula C18H21ClFN5OS and a molecular weight of 409.92 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide
PubChem CID91157011
Molecular FormulaC18H21ClFN5OS
Molecular Weight409.92 g/mol
Exact Mass409.11
IUPAC NameN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide
SMILESCC1N=NN(C)C1c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl
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/h3-6,8,10,13,16H,7,9,21H2,1-2H3,(H,22,26)/t10?,13-,16?/m0/s1
InChIKeyLOAPKWKDSJHVPQ-QCIACWGRSA-N
XLogP3.58
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide (CID 91157011) is N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide is CC1N=NN(C)C1c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl.
What is the InChIKey of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide?
The InChIKey is LOAPKWKDSJHVPQ-QCIACWGRSA-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/h3-6,8,10,13,16H,7,9,21H2,1-2H3,(H,22,26)/t10?,13-,16?/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide?
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide has a molecular weight of 409.92 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(3,5-dimethyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 91157011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).