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

C22H30N4O2S2 — CID 86962679

IUPAC4-(4-methyl-1,3-thiazol-2-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESCc1csc(N2CCCN(C(=O)Nc3cccc(CSC4CCOCC4)c3)CC2)n1
InChIInChI=1S/C22H30N4O2S2/c1-17-15-30-22(23-17)26-9-3-8-25(10-11-26)21(27)24-19-5-2-4-18(14-19)16-29-20-6-12-28-13-7-20/h2,4-5,14-15,20H,3,6-13,16H2,1H3,(H,24,27)
InChIKeyOJZWAUCBFMOIRK-UHFFFAOYSA-N
MW446.64 g/mol
LogP4.61
Rot. Bonds5

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

4-(4-methyl-1,3-thiazol-2-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 86962679) has the molecular formula C22H30N4O2S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 4-(4-methyl-1,3-thiazol-2-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-methyl-1,3-thiazol-2-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID86962679
Molecular FormulaC22H30N4O2S2
Molecular Weight446.64 g/mol
Exact Mass446.18
IUPAC Name4-(4-methyl-1,3-thiazol-2-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESCc1csc(N2CCCN(C(=O)Nc3cccc(CSC4CCOCC4)c3)CC2)n1
InChIInChI=1S/C22H30N4O2S2/c1-17-15-30-22(23-17)26-9-3-8-25(10-11-26)21(27)24-19-5-2-4-18(14-19)16-29-20-6-12-28-13-7-20/h2,4-5,14-15,20H,3,6-13,16H2,1H3,(H,24,27)
InChIKeyOJZWAUCBFMOIRK-UHFFFAOYSA-N
XLogP4.61
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(4-methyl-1,3-thiazol-2-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

4-(4-methyl-1,3-thiazol-2-yl)-N-pyridin-4-yl-1,4-diazepane-1-carboxamide
CID 86836952
[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 25268514
1-butanoyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]piperidine-3-carboxamide
CID 86962232
N-[4-methyl-3-(tetrazol-1-yl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
CID 86837518
(3S)-N-[3-(cyclopentylsulfanylmethyl)phenyl]-3-hydroxypyrrolidine-1-carboxamide
CID 111475040
1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102453
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]furan-3-carboxamide
CID 71875712
(2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide
CID 97067664
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 119328941
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961613
2-amino-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 119945597
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 86961723

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,3-thiazol-2-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(4-methyl-1,3-thiazol-2-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-1,4-diazepane-1-carboxamide (CID 86962679) is 4-(4-methyl-1,3-thiazol-2-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(4-methyl-1,3-thiazol-2-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(4-methyl-1,3-thiazol-2-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-1,4-diazepane-1-carboxamide is Cc1csc(N2CCCN(C(=O)Nc3cccc(CSC4CCOCC4)c3)CC2)n1.
What is the InChIKey of 4-(4-methyl-1,3-thiazol-2-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is OJZWAUCBFMOIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S2/c1-17-15-30-22(23-17)26-9-3-8-25(10-11-26)21(27)24-19-5-2-4-18(14-19)16-29-20-6-12-28-13-7-20/h2,4-5,14-15,20H,3,6-13,16H2,1H3,(H,24,27).
What are the key properties of 4-(4-methyl-1,3-thiazol-2-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-1,4-diazepane-1-carboxamide?
4-(4-methyl-1,3-thiazol-2-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 446.64 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,3-thiazol-2-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86962679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).