[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone

C21H23N3O3S3 — CID 17491465

IUPAC[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3sc(-c4ccsc4)nc3C)CC2)cc1
InChIInChI=1S/C21H23N3O3S3/c1-15-4-6-18(7-5-15)30(26,27)24-10-3-9-23(11-12-24)21(25)19-16(2)22-20(29-19)17-8-13-28-14-17/h4-8,13-14H,3,9-12H2,1-2H3
InChIKeyFDGKJZCLAKQUBL-UHFFFAOYSA-N
MW461.63 g/mol
LogP4.03
Rot. Bonds4

About [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone

[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone (PubChem CID 17491465) has the molecular formula C21H23N3O3S3 and a molecular weight of 461.63 g/mol. Its IUPAC name is [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
PubChem CID17491465
Molecular FormulaC21H23N3O3S3
Molecular Weight461.63 g/mol
Exact Mass461.09
IUPAC Name[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3sc(-c4ccsc4)nc3C)CC2)cc1
InChIInChI=1S/C21H23N3O3S3/c1-15-4-6-18(7-5-15)30(26,27)24-10-3-9-23(11-12-24)21(25)19-16(2)22-20(29-19)17-8-13-28-14-17/h4-8,13-14H,3,9-12H2,1-2H3
InChIKeyFDGKJZCLAKQUBL-UHFFFAOYSA-N
XLogP4.03
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 27768789
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 46453588
[4-[4-(4-chlorophenyl)phenyl]sulfonylpiperazin-1-yl]-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanone
CID 22628235
2,2-dimethyl-1-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 134021678
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 27669252
N-ethyl-2-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 55912564
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 37016360
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 16562907
(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 22628161
[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 86905531
[4-(2-fluorophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 26584846
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 9092541

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone (CID 17491465) is [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3sc(-c4ccsc4)nc3C)CC2)cc1.
What is the InChIKey of [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is FDGKJZCLAKQUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S3/c1-15-4-6-18(7-5-15)30(26,27)24-10-3-9-23(11-12-24)21(25)19-16(2)22-20(29-19)17-8-13-28-14-17/h4-8,13-14H,3,9-12H2,1-2H3.
What are the key properties of [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 461.63 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 17491465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).