4-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole

C17H26N6O3S — CID 75418937

IUPAC4-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(Cc2nnc(C)n2C2CC2)CC1
InChIInChI=1S/C17H26N6O3S/c1-12-17(13(2)26-20-12)27(24,25)22-8-4-7-21(9-10-22)11-16-19-18-14(3)23(16)15-5-6-15/h15H,4-11H2,1-3H3
InChIKeyZXNLWLCNFUMTBB-UHFFFAOYSA-N
MW394.50 g/mol
LogP1.42
Rot. Bonds5

About 4-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole

4-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 75418937) has the molecular formula C17H26N6O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
PubChem CID75418937
Molecular FormulaC17H26N6O3S
Molecular Weight394.50 g/mol
Exact Mass394.18
IUPAC Name4-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(Cc2nnc(C)n2C2CC2)CC1
InChIInChI=1S/C17H26N6O3S/c1-12-17(13(2)26-20-12)27(24,25)22-8-4-7-21(9-10-22)11-16-19-18-14(3)23(16)15-5-6-15/h15H,4-11H2,1-3H3
InChIKeyZXNLWLCNFUMTBB-UHFFFAOYSA-N
XLogP1.42
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 31036115
4-[[4-(1H-indazol-6-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 126771007
N-tert-butyl-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
CID 24632398
3,5-dimethyl-4-[(4-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,2-oxazole
CID 30038844
3,5-dimethyl-4-[[4-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 36944504
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanol
CID 39373161
3,5-dimethyl-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 17060357
3,5-dimethyl-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 75461225
3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]propan-1-ol
CID 47120907
5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 55625614
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 3756181
4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 3828999

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (CID 75418937) is 4-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCCN(Cc2nnc(C)n2C2CC2)CC1.
What is the InChIKey of 4-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is ZXNLWLCNFUMTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O3S/c1-12-17(13(2)26-20-12)27(24,25)22-8-4-7-21(9-10-22)11-16-19-18-14(3)23(16)15-5-6-15/h15H,4-11H2,1-3H3.
What are the key properties of 4-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
4-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 394.50 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 75418937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).