3-methyl-N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide

C26H27N7O2S — CID 118284736

IUPAC3-methyl-N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
SMILESCc1nsc(Nc2cnc3ccccc3n2)c1C(=O)Nc1cccc(C(=O)N2CCCN(C)CC2)c1
InChIInChI=1S/C26H27N7O2S/c1-17-23(25(36-31-17)30-22-16-27-20-9-3-4-10-21(20)29-22)24(34)28-19-8-5-7-18(15-19)26(35)33-12-6-11-32(2)13-14-33/h3-5,7-10,15-16H,6,11-14H2,1-2H3,(H,28,34)(H,29,30)
InChIKeyDLEWCYSOPCYYGA-UHFFFAOYSA-N
MW501.62 g/mol
LogP4.17
Rot. Bonds5

About 3-methyl-N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide

3-methyl-N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide (PubChem CID 118284736) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is 3-methyl-N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
PubChem CID118284736
Molecular FormulaC26H27N7O2S
Molecular Weight501.62 g/mol
Exact Mass501.19
IUPAC Name3-methyl-N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
SMILESCc1nsc(Nc2cnc3ccccc3n2)c1C(=O)Nc1cccc(C(=O)N2CCCN(C)CC2)c1
InChIInChI=1S/C26H27N7O2S/c1-17-23(25(36-31-17)30-22-16-27-20-9-3-4-10-21(20)29-22)24(34)28-19-8-5-7-18(15-19)26(35)33-12-6-11-32(2)13-14-33/h3-5,7-10,15-16H,6,11-14H2,1-2H3,(H,28,34)(H,29,30)
InChIKeyDLEWCYSOPCYYGA-UHFFFAOYSA-N
XLogP4.17
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-methyl-N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide (CID 118284736) is 3-methyl-N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-methyl-N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide is Cc1nsc(Nc2cnc3ccccc3n2)c1C(=O)Nc1cccc(C(=O)N2CCCN(C)CC2)c1.
What is the InChIKey of 3-methyl-N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?
The InChIKey is DLEWCYSOPCYYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S/c1-17-23(25(36-31-17)30-22-16-27-20-9-3-4-10-21(20)29-22)24(34)28-19-8-5-7-18(15-19)26(35)33-12-6-11-32(2)13-14-33/h3-5,7-10,15-16H,6,11-14H2,1-2H3,(H,28,34)(H,29,30).
What are the key properties of 3-methyl-N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?
3-methyl-N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 501.62 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 118284736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).