4-[[4-(1H-indazol-6-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole

C18H23N5O3S — CID 126771007

IUPAC4-[[4-(1H-indazol-6-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(Cc2ccc3cn[nH]c3c2)CC1
InChIInChI=1S/C18H23N5O3S/c1-13-18(14(2)26-21-13)27(24,25)23-7-3-6-22(8-9-23)12-15-4-5-16-11-19-20-17(16)10-15/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,19,20)
InChIKeyBIFUAQACXYDTMV-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.06
Rot. Bonds4

About 4-[[4-(1H-indazol-6-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole

4-[[4-(1H-indazol-6-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 126771007) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-[[4-(1H-indazol-6-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[4-(1H-indazol-6-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
PubChem CID126771007
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name4-[[4-(1H-indazol-6-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(Cc2ccc3cn[nH]c3c2)CC1
InChIInChI=1S/C18H23N5O3S/c1-13-18(14(2)26-21-13)27(24,25)23-7-3-6-22(8-9-23)12-15-4-5-16-11-19-20-17(16)10-15/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,19,20)
InChIKeyBIFUAQACXYDTMV-UHFFFAOYSA-N
XLogP2.06
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(1H-indazol-6-ylmethyl)-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-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 3828999
4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 7016183
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
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
3,5-dimethyl-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 17060357
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]-N-(1H-indazol-5-yl)piperidine-4-carboxamide
CID 55517518
3,5-dimethyl-4-[4-(quinolin-8-ylmethyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 16621991
3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 75461716
5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 30776674
N-tert-butyl-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
CID 24632398

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1H-indazol-6-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[4-(1H-indazol-6-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (CID 126771007) is 4-[[4-(1H-indazol-6-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[4-(1H-indazol-6-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[4-(1H-indazol-6-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCCN(Cc2ccc3cn[nH]c3c2)CC1.
What is the InChIKey of 4-[[4-(1H-indazol-6-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is BIFUAQACXYDTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-13-18(14(2)26-21-13)27(24,25)23-7-3-6-22(8-9-23)12-15-4-5-16-11-19-20-17(16)10-15/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,19,20).
What are the key properties of 4-[[4-(1H-indazol-6-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
4-[[4-(1H-indazol-6-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 389.48 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1H-indazol-6-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 126771007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).