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

C19H21BrN6O3S2 — CID 21166551

IUPAC2-[[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
SMILESCc1nc(NC(=O)CSc2nnc(COc3ccc(Br)cc3)n2C)sc1C(=O)N(C)C
InChIInChI=1S/C19H21BrN6O3S2/c1-11-16(17(28)25(2)3)31-18(21-11)22-15(27)10-30-19-24-23-14(26(19)4)9-29-13-7-5-12(20)6-8-13/h5-8H,9-10H2,1-4H3,(H,21,22,27)
InChIKeyBUYMDEQZVLQJQF-UHFFFAOYSA-N
MW525.45 g/mol
LogP3.35
Rot. Bonds8

About 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

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 (PubChem CID 21166551) has the molecular formula C19H21BrN6O3S2 and a molecular weight of 525.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID21166551
Molecular FormulaC19H21BrN6O3S2
Molecular Weight525.45 g/mol
Exact Mass524.03
IUPAC Name2-[[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
SMILESCc1nc(NC(=O)CSc2nnc(COc3ccc(Br)cc3)n2C)sc1C(=O)N(C)C
InChIInChI=1S/C19H21BrN6O3S2/c1-11-16(17(28)25(2)3)31-18(21-11)22-15(27)10-30-19-24-23-14(26(19)4)9-29-13-7-5-12(20)6-8-13/h5-8H,9-10H2,1-4H3,(H,21,22,27)
InChIKeyBUYMDEQZVLQJQF-UHFFFAOYSA-N
XLogP3.35
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 17304295
methyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 21166569
ethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19733375
2-[[2-[[5-[1-(4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 19640426
2-[[2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 19638070
2-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 17302634
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 3157716
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-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 19642078
2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 17304350
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
2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1176639

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(NC(=O)CSc2nnc(COc3ccc(Br)cc3)n2C)sc1C(=O)N(C)C.
What is the InChIKey of 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?
The InChIKey is BUYMDEQZVLQJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O3S2/c1-11-16(17(28)25(2)3)31-18(21-11)22-15(27)10-30-19-24-23-14(26(19)4)9-29-13-7-5-12(20)6-8-13/h5-8H,9-10H2,1-4H3,(H,21,22,27).
What are the key properties of 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?
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 has a molecular weight of 525.45 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21166551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).