N-(3-aminopropyl)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]acetamide

C24H29N7O2S — CID 177064070

IUPACN-(3-aminopropyl)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]acetamide
SMILESCC(=O)N(CCCN)c1c(=O)c2cnc(N3CCCN(C)CC3)nc2n2c1sc1ccccc12
InChIInChI=1S/C24H29N7O2S/c1-16(32)30(12-5-9-25)20-21(33)17-15-26-24(29-11-6-10-28(2)13-14-29)27-22(17)31-18-7-3-4-8-19(18)34-23(20)31/h3-4,7-8,15H,5-6,9-14,25H2,1-2H3
InChIKeyAXOJRTWFRJOLMA-UHFFFAOYSA-N
MW479.61 g/mol
LogP2.30
Rot. Bonds5

About N-(3-aminopropyl)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]acetamide

N-(3-aminopropyl)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]acetamide (PubChem CID 177064070) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]acetamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]acetamide
PubChem CID177064070
Molecular FormulaC24H29N7O2S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC NameN-(3-aminopropyl)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]acetamide
SMILESCC(=O)N(CCCN)c1c(=O)c2cnc(N3CCCN(C)CC3)nc2n2c1sc1ccccc12
InChIInChI=1S/C24H29N7O2S/c1-16(32)30(12-5-9-25)20-21(33)17-15-26-24(29-11-6-10-28(2)13-14-29)27-22(17)31-18-7-3-4-8-19(18)34-23(20)31/h3-4,7-8,15H,5-6,9-14,25H2,1-2H3
InChIKeyAXOJRTWFRJOLMA-UHFFFAOYSA-N
XLogP2.30
TPSA100.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(3-aminopropyl)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]acetamide with MolForge

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Related Compounds

3-(dimethylamino)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]propanamide
CID 177064031
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
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
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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 177147325
N-(2-methoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 25257093
3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-6-(morpholine-4-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one
CID 53379220
9-(3-aminopyrrolidine-1-carbonyl)-4-piperazin-1-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one
CID 177043975
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-(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
5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 172869519
N-[4-(2,8-diazaspiro[4.5]decan-2-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]-3-(dimethylamino)propanamide
CID 177064053
4-[methyl-(1-methylpyrrolidin-3-yl)amino]-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 177147276

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]acetamide?
The IUPAC name of N-(3-aminopropyl)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]acetamide (CID 177064070) is N-(3-aminopropyl)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]acetamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]acetamide?
The canonical SMILES for N-(3-aminopropyl)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]acetamide is CC(=O)N(CCCN)c1c(=O)c2cnc(N3CCCN(C)CC3)nc2n2c1sc1ccccc12.
What is the InChIKey of N-(3-aminopropyl)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]acetamide?
The InChIKey is AXOJRTWFRJOLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S/c1-16(32)30(12-5-9-25)20-21(33)17-15-26-24(29-11-6-10-28(2)13-14-29)27-22(17)31-18-7-3-4-8-19(18)34-23(20)31/h3-4,7-8,15H,5-6,9-14,25H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]acetamide?
N-(3-aminopropyl)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]acetamide has a molecular weight of 479.61 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]acetamide is sourced from PubChem (CID 177064070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).