2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide

C19H20Cl2N6O2S — CID 42606211

IUPAC2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)sc1C(=O)NC(C)C
InChIInChI=1S/C19H20Cl2N6O2S/c1-9(2)22-18(29)16-10(3)23-19(30-16)24-17(28)15-11(4)27(26-25-15)8-12-5-6-13(20)14(21)7-12/h5-7,9H,8H2,1-4H3,(H,22,29)(H,23,24,28)
InChIKeyCSPDQCMMCLWQSU-UHFFFAOYSA-N
MW467.38 g/mol
LogP4.10
Rot. Bonds6

About 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide

2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 42606211) has the molecular formula C19H20Cl2N6O2S and a molecular weight of 467.38 g/mol. Its IUPAC name is 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
PubChem CID42606211
Molecular FormulaC19H20Cl2N6O2S
Molecular Weight467.38 g/mol
Exact Mass466.07
IUPAC Name2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)sc1C(=O)NC(C)C
InChIInChI=1S/C19H20Cl2N6O2S/c1-9(2)22-18(29)16-10(3)23-19(30-16)24-17(28)15-11(4)27(26-25-15)8-12-5-6-13(20)14(21)7-12/h5-7,9H,8H2,1-4H3,(H,22,29)(H,23,24,28)
InChIKeyCSPDQCMMCLWQSU-UHFFFAOYSA-N
XLogP4.10
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.38
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide (CID 42606211) is 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide is Cc1nc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)sc1C(=O)NC(C)C.
What is the InChIKey of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is CSPDQCMMCLWQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6O2S/c1-9(2)22-18(29)16-10(3)23-19(30-16)24-17(28)15-11(4)27(26-25-15)8-12-5-6-13(20)14(21)7-12/h5-7,9H,8H2,1-4H3,(H,22,29)(H,23,24,28).
What are the key properties of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide?
2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 467.38 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 42606211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).