2-tert-butyl-4-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole

C22H31N3O2S2 — CID 95752278

IUPAC2-tert-butyl-4-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESCC(C)(C)c1nc(CN2CCCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cs1
InChIInChI=1S/C22H31N3O2S2/c1-22(2,3)21-23-19(16-28-21)15-24-10-5-11-25(13-12-24)29(26,27)20-9-8-17-6-4-7-18(17)14-20/h8-9,14,16H,4-7,10-13,15H2,1-3H3
InChIKeyFHOMPSUFUIDGJF-UHFFFAOYSA-N
MW433.64 g/mol
LogP3.83
Rot. Bonds4

About 2-tert-butyl-4-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole

2-tert-butyl-4-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole (PubChem CID 95752278) has the molecular formula C22H31N3O2S2 and a molecular weight of 433.64 g/mol. Its IUPAC name is 2-tert-butyl-4-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-tert-butyl-4-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
PubChem CID95752278
Molecular FormulaC22H31N3O2S2
Molecular Weight433.64 g/mol
Exact Mass433.19
IUPAC Name2-tert-butyl-4-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESCC(C)(C)c1nc(CN2CCCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cs1
InChIInChI=1S/C22H31N3O2S2/c1-22(2,3)21-23-19(16-28-21)15-24-10-5-11-25(13-12-24)29(26,27)20-9-8-17-6-4-7-18(17)14-20/h8-9,14,16H,4-7,10-13,15H2,1-3H3
InChIKeyFHOMPSUFUIDGJF-UHFFFAOYSA-N
XLogP3.83
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.64
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 95752273
3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 27639550
N-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide
CID 8843443
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 29352357
1-(pyridin-2-ylmethyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 17461841
6-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 46673804
6-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol
CID 39911961
1-(3-methylbutyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113075040
2-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-amine
CID 17424498
1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine
CID 157156658
1-[(2-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113073947

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-tert-butyl-4-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole (CID 95752278) is 2-tert-butyl-4-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-tert-butyl-4-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-tert-butyl-4-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole is CC(C)(C)c1nc(CN2CCCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cs1.
What is the InChIKey of 2-tert-butyl-4-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The InChIKey is FHOMPSUFUIDGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S2/c1-22(2,3)21-23-19(16-28-21)15-24-10-5-11-25(13-12-24)29(26,27)20-9-8-17-6-4-7-18(17)14-20/h8-9,14,16H,4-7,10-13,15H2,1-3H3.
What are the key properties of 2-tert-butyl-4-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
2-tert-butyl-4-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole has a molecular weight of 433.64 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 95752278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).