4-(4-acetylpiperazin-1-yl)-15-chloro-N-nonyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide

C29H35ClN6O3S — CID 163992565

IUPAC4-(4-acetylpiperazin-1-yl)-15-chloro-N-nonyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide
SMILESCCCCCCCCCNC(=O)c1c(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2n2c1sc1ccc(Cl)cc12
InChIInChI=1S/C29H35ClN6O3S/c1-3-4-5-6-7-8-9-12-31-27(39)24-25(38)21-18-32-29(35-15-13-34(14-16-35)19(2)37)33-26(21)36-22-17-20(30)10-11-23(22)40-28(24)36/h10-11,17-18H,3-9,12-16H2,1-2H3,(H,31,39)
InChIKeyUBXJNEPRVVFQEH-UHFFFAOYSA-N
MW583.16 g/mol
LogP5.26
Rot. Bonds10

About 4-(4-acetylpiperazin-1-yl)-15-chloro-N-nonyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide

4-(4-acetylpiperazin-1-yl)-15-chloro-N-nonyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide (PubChem CID 163992565) has the molecular formula C29H35ClN6O3S and a molecular weight of 583.16 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-15-chloro-N-nonyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-15-chloro-N-nonyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide
PubChem CID163992565
Molecular FormulaC29H35ClN6O3S
Molecular Weight583.16 g/mol
Exact Mass582.22
IUPAC Name4-(4-acetylpiperazin-1-yl)-15-chloro-N-nonyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide
SMILESCCCCCCCCCNC(=O)c1c(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2n2c1sc1ccc(Cl)cc12
InChIInChI=1S/C29H35ClN6O3S/c1-3-4-5-6-7-8-9-12-31-27(39)24-25(38)21-18-32-29(35-15-13-34(14-16-35)19(2)37)33-26(21)36-22-17-20(30)10-11-23(22)40-28(24)36/h10-11,17-18H,3-9,12-16H2,1-2H3,(H,31,39)
InChIKeyUBXJNEPRVVFQEH-UHFFFAOYSA-N
XLogP5.26
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.16
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(4-acetylpiperazin-1-yl)-15-chloro-N-nonyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide with MolForge

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Related Compounds

4-(4-acetylpiperazin-1-yl)-15-chloro-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide
CID 59516516
14-chloro-4-(dimethylamino)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide
CID 59516480
10-chloro-2-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 59516607
15-chloro-N-[2-(2-methylcycloheptyl)ethyl]-8-oxo-4-(propan-2-ylamino)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide
CID 143205172
10-chloro-2-(cyclopropylmethylamino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 59516474
4-[ethyl(methyl)amino]-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
CID 143205191
ethyl 10-chloro-3-fluoro-5-oxo-2-pyrrolidin-1-yl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
CID 59516622
3-fluoro-N-(3-hydroxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 53379221
N-[2-(methylamino)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 146563614
4-[2-(dimethylamino)ethylamino]-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
CID 59516625
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-8-oxo-N-piperidin-4-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
CID 177043997
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
CID 177147285

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-15-chloro-N-nonyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-15-chloro-N-nonyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide (CID 163992565) is 4-(4-acetylpiperazin-1-yl)-15-chloro-N-nonyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-15-chloro-N-nonyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-15-chloro-N-nonyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide is CCCCCCCCCNC(=O)c1c(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2n2c1sc1ccc(Cl)cc12.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-15-chloro-N-nonyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide?
The InChIKey is UBXJNEPRVVFQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O3S/c1-3-4-5-6-7-8-9-12-31-27(39)24-25(38)21-18-32-29(35-15-13-34(14-16-35)19(2)37)33-26(21)36-22-17-20(30)10-11-23(22)40-28(24)36/h10-11,17-18H,3-9,12-16H2,1-2H3,(H,31,39).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-15-chloro-N-nonyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide?
4-(4-acetylpiperazin-1-yl)-15-chloro-N-nonyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide has a molecular weight of 583.16 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-15-chloro-N-nonyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide is sourced from PubChem (CID 163992565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).