N,N,4-trimethyl-2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide

C18H20N6O2S2 — CID 19644160

IUPACN,N,4-trimethyl-2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)CSc2nnc(C)n2-c2ccccc2)sc1C(=O)N(C)C
InChIInChI=1S/C18H20N6O2S2/c1-11-15(16(26)23(3)4)28-17(19-11)20-14(25)10-27-18-22-21-12(2)24(18)13-8-6-5-7-9-13/h5-9H,10H2,1-4H3,(H,19,20,25)
InChIKeyMPGQMMNKDXIKRT-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.77
Rot. Bonds6

About N,N,4-trimethyl-2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide

N,N,4-trimethyl-2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 19644160) has the molecular formula C18H20N6O2S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N,N,4-trimethyl-2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN,N,4-trimethyl-2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide
PubChem CID19644160
Molecular FormulaC18H20N6O2S2
Molecular Weight416.53 g/mol
Exact Mass416.11
IUPAC NameN,N,4-trimethyl-2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)CSc2nnc(C)n2-c2ccccc2)sc1C(=O)N(C)C
InChIInChI=1S/C18H20N6O2S2/c1-11-15(16(26)23(3)4)28-17(19-11)20-14(25)10-27-18-22-21-12(2)24(18)13-8-6-5-7-9-13/h5-9H,10H2,1-4H3,(H,19,20,25)
InChIKeyMPGQMMNKDXIKRT-UHFFFAOYSA-N
XLogP2.77
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503
methyl 4-methyl-2-[[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 21012920
2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 19641741
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407931
2-[[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 19730446
2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 19730583
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 4517056
N,N,4-trimethyl-2-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide
CID 17303593
2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 19729467
2-[[2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 19730832
2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 21166551
N-(3-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2164502

Frequently Asked Questions

What is the IUPAC name of N,N,4-trimethyl-2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N,N,4-trimethyl-2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide (CID 19644160) is N,N,4-trimethyl-2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N,N,4-trimethyl-2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N,N,4-trimethyl-2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(NC(=O)CSc2nnc(C)n2-c2ccccc2)sc1C(=O)N(C)C.
What is the InChIKey of N,N,4-trimethyl-2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is MPGQMMNKDXIKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S2/c1-11-15(16(26)23(3)4)28-17(19-11)20-14(25)10-27-18-22-21-12(2)24(18)13-8-6-5-7-9-13/h5-9H,10H2,1-4H3,(H,19,20,25).
What are the key properties of N,N,4-trimethyl-2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide?
N,N,4-trimethyl-2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,4-trimethyl-2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 19644160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).