2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C34H35ClN6O3S — CID 135790651

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)c2)C(c2ccc(OCC(=O)N3CCCCC3)cc2)n2nc(SCc3ccccc3Cl)nc2N1
InChIInChI=1S/C34H35ClN6O3S/c1-22-9-8-11-26(19-22)37-32(43)30-23(2)36-33-38-34(45-21-25-10-4-5-12-28(25)35)39-41(33)31(30)24-13-15-27(16-14-24)44-20-29(42)40-17-6-3-7-18-40/h4-5,8-16,19,31H,3,6-7,17-18,20-21H2,1-2H3,(H,37,43)(H,36,38,39)
InChIKeyVAXNEJBNXSZXHB-UHFFFAOYSA-N
MW643.21 g/mol
LogP6.85
Rot. Bonds9

About 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135790651) has the molecular formula C34H35ClN6O3S and a molecular weight of 643.21 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135790651
Molecular FormulaC34H35ClN6O3S
Molecular Weight643.21 g/mol
Exact Mass642.22
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)c2)C(c2ccc(OCC(=O)N3CCCCC3)cc2)n2nc(SCc3ccccc3Cl)nc2N1
InChIInChI=1S/C34H35ClN6O3S/c1-22-9-8-11-26(19-22)37-32(43)30-23(2)36-33-38-34(45-21-25-10-4-5-12-28(25)35)39-41(33)31(30)24-13-15-27(16-14-24)44-20-29(42)40-17-6-3-7-18-40/h4-5,8-16,19,31H,3,6-7,17-18,20-21H2,1-2H3,(H,37,43)(H,36,38,39)
InChIKeyVAXNEJBNXSZXHB-UHFFFAOYSA-N
XLogP6.85
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.21
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792581
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-(4-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135790640
4-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 135663013
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663301
2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662397
7-[3-[(2-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135790656
7-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135664358
2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792610
7-(3-bromo-4-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663186
2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792551
2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792748
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-[(2-methylphenyl)methoxy]phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135790558

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135790651) is 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2)C(c2ccc(OCC(=O)N3CCCCC3)cc2)n2nc(SCc3ccccc3Cl)nc2N1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is VAXNEJBNXSZXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN6O3S/c1-22-9-8-11-26(19-22)37-32(43)30-23(2)36-33-38-34(45-21-25-10-4-5-12-28(25)35)39-41(33)31(30)24-13-15-27(16-14-24)44-20-29(42)40-17-6-3-7-18-40/h4-5,8-16,19,31H,3,6-7,17-18,20-21H2,1-2H3,(H,37,43)(H,36,38,39).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 643.21 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135790651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).