N-(4-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

C26H25ClN4O2S2 — CID 18849681

IUPACN-(4-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
SMILESCC(C)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C26H25ClN4O2S2/c1-16(2)30-13-12-20-21(14-30)35-24-23(20)25(33)31(19-6-4-3-5-7-19)26(29-24)34-15-22(32)28-18-10-8-17(27)9-11-18/h3-11,16H,12-15H2,1-2H3,(H,28,32)
InChIKeyNZJNCXIKQROARA-UHFFFAOYSA-N
MW525.10 g/mol
LogP5.60
Rot. Bonds6

About N-(4-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

N-(4-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (PubChem CID 18849681) has the molecular formula C26H25ClN4O2S2 and a molecular weight of 525.10 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
PubChem CID18849681
Molecular FormulaC26H25ClN4O2S2
Molecular Weight525.10 g/mol
Exact Mass524.11
IUPAC NameN-(4-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
SMILESCC(C)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C26H25ClN4O2S2/c1-16(2)30-13-12-20-21(14-30)35-24-23(20)25(33)31(19-6-4-3-5-7-19)26(29-24)34-15-22(32)28-18-10-8-17(27)9-11-18/h3-11,16H,12-15H2,1-2H3,(H,28,32)
InChIKeyNZJNCXIKQROARA-UHFFFAOYSA-N
XLogP5.60
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.10
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 18849311
N-(2-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 18849688
2-[[11-benzyl-4-(4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 18849463
2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-phenylacetamide
CID 1215019
2-[[11-benzyl-4-(4-ethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 18849495
N-(3-bromophenyl)-2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 18849717
ethyl 4-[[2-[[4-(4-ethoxyphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 18849789
4-[[2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3512341
2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18849722
2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid
CID 18849739
N-(4-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2383568
N-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989668

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (CID 18849681) is N-(4-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is CC(C)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c23)C1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
The InChIKey is NZJNCXIKQROARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2S2/c1-16(2)30-13-12-20-21(14-30)35-24-23(20)25(33)31(19-6-4-3-5-7-19)26(29-24)34-15-22(32)28-18-10-8-17(27)9-11-18/h3-11,16H,12-15H2,1-2H3,(H,28,32).
What are the key properties of N-(4-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide has a molecular weight of 525.10 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 18849681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).