N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide

C27H29Cl2N7O3S — CID 23856190

IUPACN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C27H29Cl2N7O3S/c1-17-24(40-33-32-17)25(37)31-22-15-18(26(38)35-9-2-7-30-8-10-35)3-6-23(22)34-11-13-36(14-12-34)27(39)20-5-4-19(28)16-21(20)29/h3-6,15-16,30H,2,7-14H2,1H3,(H,31,37)
InChIKeyOOTPMQVDSQBHCU-UHFFFAOYSA-N
MW602.55 g/mol
LogP3.80
Rot. Bonds5

About N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide

N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 23856190) has the molecular formula C27H29Cl2N7O3S and a molecular weight of 602.55 g/mol. Its IUPAC name is N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide
PubChem CID23856190
Molecular FormulaC27H29Cl2N7O3S
Molecular Weight602.55 g/mol
Exact Mass601.14
IUPAC NameN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C27H29Cl2N7O3S/c1-17-24(40-33-32-17)25(37)31-22-15-18(26(38)35-9-2-7-30-8-10-35)3-6-23(22)34-11-13-36(14-12-34)27(39)20-5-4-19(28)16-21(20)29/h3-6,15-16,30H,2,7-14H2,1H3,(H,31,37)
InChIKeyOOTPMQVDSQBHCU-UHFFFAOYSA-N
XLogP3.80
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide
CID 23877043
N-[2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 23761958
[3-amino-4-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone
CID 23878935
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123
N-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23767695
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23966557
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23882847
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4-difluorobenzamide
CID 23821988
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23877457
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23878220
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide
CID 23963893
N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-4-fluorobenzamide
CID 23768913

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide (CID 23856190) is N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is OOTPMQVDSQBHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N7O3S/c1-17-24(40-33-32-17)25(37)31-22-15-18(26(38)35-9-2-7-30-8-10-35)3-6-23(22)34-11-13-36(14-12-34)27(39)20-5-4-19(28)16-21(20)29/h3-6,15-16,30H,2,7-14H2,1H3,(H,31,37).
What are the key properties of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide?
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 602.55 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 23856190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).