2,2-dimethyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide

C21H25N5O2S2 — CID 1439482

IUPAC2,2-dimethyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
SMILESCc1cc(NC(=O)C(C)(C)C)ccc1NC(=O)CSc1nnc(-c2cccs2)n1C
InChIInChI=1S/C21H25N5O2S2/c1-13-11-14(22-19(28)21(2,3)4)8-9-15(13)23-17(27)12-30-20-25-24-18(26(20)5)16-7-6-10-29-16/h6-11H,12H2,1-5H3,(H,22,28)(H,23,27)
InChIKeyZZUJXMDIWJBDCD-UHFFFAOYSA-N
MW443.60 g/mol
LogP4.57
Rot. Bonds6

About 2,2-dimethyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide

2,2-dimethyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide (PubChem CID 1439482) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
PubChem CID1439482
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC Name2,2-dimethyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
SMILESCc1cc(NC(=O)C(C)(C)C)ccc1NC(=O)CSc1nnc(-c2cccs2)n1C
InChIInChI=1S/C21H25N5O2S2/c1-13-11-14(22-19(28)21(2,3)4)8-9-15(13)23-17(27)12-30-20-25-24-18(26(20)5)16-7-6-10-29-16/h6-11H,12H2,1-5H3,(H,22,28)(H,23,27)
InChIKeyZZUJXMDIWJBDCD-UHFFFAOYSA-N
XLogP4.57
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439500
N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclohexanecarboxamide
CID 1439485
N-(2-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1155258
N-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 1439508
N-(2,6-dimethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071883
N-(4-ethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071879
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
CID 46661707
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 24572485
N-[3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide
CID 5018636
4-fluoro-N-[4-methoxy-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 3205920
N-(1H-indazol-6-yl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1248857
N-(2,4-dimethylphenyl)-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725854

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide (CID 1439482) is 2,2-dimethyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide is Cc1cc(NC(=O)C(C)(C)C)ccc1NC(=O)CSc1nnc(-c2cccs2)n1C.
What is the InChIKey of 2,2-dimethyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide?
The InChIKey is ZZUJXMDIWJBDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c1-13-11-14(22-19(28)21(2,3)4)8-9-15(13)23-17(27)12-30-20-25-24-18(26(20)5)16-7-6-10-29-16/h6-11H,12H2,1-5H3,(H,22,28)(H,23,27).
What are the key properties of 2,2-dimethyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide?
2,2-dimethyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide has a molecular weight of 443.60 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide is sourced from PubChem (CID 1439482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).