5-chloro-N-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide

C20H25ClN6OS — CID 143722899

IUPAC5-chloro-N-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
SMILESCN1CCCN(c2ccc(N3C=C(CNC(=O)c4ccc(Cl)s4)NN3)cc2)CC1
InChIInChI=1S/C20H25ClN6OS/c1-25-9-2-10-26(12-11-25)16-3-5-17(6-4-16)27-14-15(23-24-27)13-22-20(28)18-7-8-19(21)29-18/h3-8,14,23-24H,2,9-13H2,1H3,(H,22,28)
InChIKeyNFUYSCGSJXUBRK-UHFFFAOYSA-N
MW432.98 g/mol
LogP2.64
Rot. Bonds5

About 5-chloro-N-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 143722899) has the molecular formula C20H25ClN6OS and a molecular weight of 432.98 g/mol. Its IUPAC name is 5-chloro-N-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
PubChem CID143722899
Molecular FormulaC20H25ClN6OS
Molecular Weight432.98 g/mol
Exact Mass432.15
IUPAC Name5-chloro-N-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
SMILESCN1CCCN(c2ccc(N3C=C(CNC(=O)c4ccc(Cl)s4)NN3)cc2)CC1
InChIInChI=1S/C20H25ClN6OS/c1-25-9-2-10-26(12-11-25)16-3-5-17(6-4-16)27-14-15(23-24-27)13-22-20(28)18-7-8-19(21)29-18/h3-8,14,23-24H,2,9-13H2,1H3,(H,22,28)
InChIKeyNFUYSCGSJXUBRK-UHFFFAOYSA-N
XLogP2.64
TPSA62.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[[3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
CID 143722902
5-chloro-N-[[3-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
CID 143722878
N-[[3-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 143722952
1-(5-chlorothiophen-2-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 43228349
5-chloro-N-[[3-[4-(2-oxo-1-pyridinyl)-2-pyridin-4-ylphenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
CID 143723164
5-chloro-N-[3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-carboxamide
CID 38449040
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CID 25237516
4-chloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56685918
N-[[1-(4-amino-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-3H-pyrazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 69239638
5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10158209
5-chloro-N-[[3-[2-(2-fluoro-4-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
CID 143723034
5-chloro-N-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]thiophene-2-carboxamide
CID 122254573

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide (CID 143722899) is 5-chloro-N-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide is CN1CCCN(c2ccc(N3C=C(CNC(=O)c4ccc(Cl)s4)NN3)cc2)CC1.
What is the InChIKey of 5-chloro-N-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide?
The InChIKey is NFUYSCGSJXUBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6OS/c1-25-9-2-10-26(12-11-25)16-3-5-17(6-4-16)27-14-15(23-24-27)13-22-20(28)18-7-8-19(21)29-18/h3-8,14,23-24H,2,9-13H2,1H3,(H,22,28).
What are the key properties of 5-chloro-N-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 432.98 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 143722899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).