N-[2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclohexanecarboxamide

C27H37N7O3S — CID 23761958

IUPACN-[2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclohexanecarboxamide
SMILESCc1nnsc1C(=O)N1CCCN(c2ccc(C(=O)N3CCNCC3)cc2NC(=O)C2CCCCC2)CC1
InChIInChI=1S/C27H37N7O3S/c1-19-24(38-31-30-19)27(37)33-13-5-12-32(16-17-33)23-9-8-21(26(36)34-14-10-28-11-15-34)18-22(23)29-25(35)20-6-3-2-4-7-20/h8-9,18,20,28H,2-7,10-17H2,1H3,(H,29,35)
InChIKeyPIPTVPHDEQVSGH-UHFFFAOYSA-N
MW539.71 g/mol
LogP2.76
Rot. Bonds5

About N-[2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclohexanecarboxamide

N-[2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclohexanecarboxamide (PubChem CID 23761958) has the molecular formula C27H37N7O3S and a molecular weight of 539.71 g/mol. Its IUPAC name is N-[2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclohexanecarboxamide
PubChem CID23761958
Molecular FormulaC27H37N7O3S
Molecular Weight539.71 g/mol
Exact Mass539.27
IUPAC NameN-[2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclohexanecarboxamide
SMILESCc1nnsc1C(=O)N1CCCN(c2ccc(C(=O)N3CCNCC3)cc2NC(=O)C2CCCCC2)CC1
InChIInChI=1S/C27H37N7O3S/c1-19-24(38-31-30-19)27(37)33-13-5-12-32(16-17-33)23-9-8-21(26(36)34-14-10-28-11-15-34)18-22(23)29-25(35)20-6-3-2-4-7-20/h8-9,18,20,28H,2-7,10-17H2,1H3,(H,29,35)
InChIKeyPIPTVPHDEQVSGH-UHFFFAOYSA-N
XLogP2.76
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.71
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 23990851
N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 23800085
N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 23823350
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]cyclopropanecarboxamide
CID 23825072
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide
CID 23856190
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide
CID 23877043
N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23937986
N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide
CID 23791843
methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate
CID 23769211
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23882847
3-chloro-N-[2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23881997
4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23933856

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclohexanecarboxamide (CID 23761958) is N-[2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclohexanecarboxamide is Cc1nnsc1C(=O)N1CCCN(c2ccc(C(=O)N3CCNCC3)cc2NC(=O)C2CCCCC2)CC1.
What is the InChIKey of N-[2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclohexanecarboxamide?
The InChIKey is PIPTVPHDEQVSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O3S/c1-19-24(38-31-30-19)27(37)33-13-5-12-32(16-17-33)23-9-8-21(26(36)34-14-10-28-11-15-34)18-22(23)29-25(35)20-6-3-2-4-7-20/h8-9,18,20,28H,2-7,10-17H2,1H3,(H,29,35).
What are the key properties of N-[2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclohexanecarboxamide?
N-[2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclohexanecarboxamide has a molecular weight of 539.71 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 23761958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).