N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-1,3-thiazole-4-carboxamide

C26H31N5O4S2 — CID 58393240

IUPACN-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2nc(C(=O)N(C)Cc3ccc(C4=NCCN4)cc3)cs2)c(C)c1
InChIInChI=1S/C26H31N5O4S2/c1-17-12-21(35-5)13-18(2)24(17)37(33,34)31(4)15-23-29-22(16-36-23)26(32)30(3)14-19-6-8-20(9-7-19)25-27-10-11-28-25/h6-9,12-13,16H,10-11,14-15H2,1-5H3,(H,27,28)
InChIKeyXBSMHRIOXCQAIX-UHFFFAOYSA-N
MW541.70 g/mol
LogP3.21
Rot. Bonds9

About N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-1,3-thiazole-4-carboxamide

N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 58393240) has the molecular formula C26H31N5O4S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID58393240
Molecular FormulaC26H31N5O4S2
Molecular Weight541.70 g/mol
Exact Mass541.18
IUPAC NameN-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2nc(C(=O)N(C)Cc3ccc(C4=NCCN4)cc3)cs2)c(C)c1
InChIInChI=1S/C26H31N5O4S2/c1-17-12-21(35-5)13-18(2)24(17)37(33,34)31(4)15-23-29-22(16-36-23)26(32)30(3)14-19-6-8-20(9-7-19)25-27-10-11-28-25/h6-9,12-13,16H,10-11,14-15H2,1-5H3,(H,27,28)
InChIKeyXBSMHRIOXCQAIX-UHFFFAOYSA-N
XLogP3.21
TPSA104.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-1,3-thiazole-4-carboxamide (CID 58393240) is N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-1,3-thiazole-4-carboxamide is COc1cc(C)c(S(=O)(=O)N(C)Cc2nc(C(=O)N(C)Cc3ccc(C4=NCCN4)cc3)cs2)c(C)c1.
What is the InChIKey of N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is XBSMHRIOXCQAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S2/c1-17-12-21(35-5)13-18(2)24(17)37(33,34)31(4)15-23-29-22(16-36-23)26(32)30(3)14-19-6-8-20(9-7-19)25-27-10-11-28-25/h6-9,12-13,16H,10-11,14-15H2,1-5H3,(H,27,28).
What are the key properties of N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-1,3-thiazole-4-carboxamide?
N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 541.70 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58393240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).