N-[4-methyl-3-(tetrazol-1-yl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide

C18H22N8OS — CID 86837518

IUPACN-[4-methyl-3-(tetrazol-1-yl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
SMILESCc1csc(N2CCCN(C(=O)Nc3ccc(C)c(-n4cnnn4)c3)CC2)n1
InChIInChI=1S/C18H22N8OS/c1-13-4-5-15(10-16(13)26-12-19-22-23-26)21-17(27)24-6-3-7-25(9-8-24)18-20-14(2)11-28-18/h4-5,10-12H,3,6-9H2,1-2H3,(H,21,27)
InChIKeyQVDKVYYELUWJAE-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.48
Rot. Bonds3

About N-[4-methyl-3-(tetrazol-1-yl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide

N-[4-methyl-3-(tetrazol-1-yl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide (PubChem CID 86837518) has the molecular formula C18H22N8OS and a molecular weight of 398.50 g/mol. Its IUPAC name is N-[4-methyl-3-(tetrazol-1-yl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-(tetrazol-1-yl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
PubChem CID86837518
Molecular FormulaC18H22N8OS
Molecular Weight398.50 g/mol
Exact Mass398.16
IUPAC NameN-[4-methyl-3-(tetrazol-1-yl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
SMILESCc1csc(N2CCCN(C(=O)Nc3ccc(C)c(-n4cnnn4)c3)CC2)n1
InChIInChI=1S/C18H22N8OS/c1-13-4-5-15(10-16(13)26-12-19-22-23-26)21-17(27)24-6-3-7-25(9-8-24)18-20-14(2)11-28-18/h4-5,10-12H,3,6-9H2,1-2H3,(H,21,27)
InChIKeyQVDKVYYELUWJAE-UHFFFAOYSA-N
XLogP2.48
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-methyl-3-(tetrazol-1-yl)phenyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86988626
4-(4-methyl-1,3-thiazol-2-yl)-N-pyridin-4-yl-1,4-diazepane-1-carboxamide
CID 86836952
4-(cyclopropanecarbonyl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]piperazine-1-carboxamide
CID 55697259
4-(2-anilino-2-oxoethyl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]piperazine-1-carboxamide
CID 55697419
4-[cyclohexyl(methyl)sulfamoyl]-N-[4-methyl-3-(tetrazol-1-yl)phenyl]piperazine-1-carboxamide
CID 55697672
4-[2-(butan-2-ylamino)-2-oxoethyl]-N-[4-methyl-3-(tetrazol-1-yl)phenyl]piperazine-1-carboxamide
CID 55697418
2-amino-N-[4-methyl-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 62788200
N-[4-methyl-3-(tetrazol-1-yl)phenyl]-2-propan-2-ylpiperidine-1-carboxamide
CID 75524686
4-(4-methyl-1,3-thiazol-2-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 86962679
1,1-dimethyl-3-[4-methyl-3-(tetrazol-1-yl)phenyl]urea
CID 47033827
4-tert-butyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]benzamide
CID 855944
N-(2-chloro-4-nitrophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
CID 86837096

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(tetrazol-1-yl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[4-methyl-3-(tetrazol-1-yl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide (CID 86837518) is N-[4-methyl-3-(tetrazol-1-yl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[4-methyl-3-(tetrazol-1-yl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[4-methyl-3-(tetrazol-1-yl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide is Cc1csc(N2CCCN(C(=O)Nc3ccc(C)c(-n4cnnn4)c3)CC2)n1.
What is the InChIKey of N-[4-methyl-3-(tetrazol-1-yl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is QVDKVYYELUWJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8OS/c1-13-4-5-15(10-16(13)26-12-19-22-23-26)21-17(27)24-6-3-7-25(9-8-24)18-20-14(2)11-28-18/h4-5,10-12H,3,6-9H2,1-2H3,(H,21,27).
What are the key properties of N-[4-methyl-3-(tetrazol-1-yl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
N-[4-methyl-3-(tetrazol-1-yl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 398.50 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(tetrazol-1-yl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86837518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).