4-(azepan-1-ylsulfonyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide

C21H23N3O4S2 — CID 3540717

IUPAC4-(azepan-1-ylsulfonyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)o1
InChIInChI=1S/C21H23N3O4S2/c1-15-6-11-19(28-15)18-14-29-21(22-18)23-20(25)16-7-9-17(10-8-16)30(26,27)24-12-4-2-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H,22,23,25)
InChIKeyFPAVDZOXRHMORZ-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.53
Rot. Bonds5

About 4-(azepan-1-ylsulfonyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide

4-(azepan-1-ylsulfonyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 3540717) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide
PubChem CID3540717
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)o1
InChIInChI=1S/C21H23N3O4S2/c1-15-6-11-19(28-15)18-14-29-21(22-18)23-20(25)16-7-9-17(10-8-16)30(26,27)24-12-4-2-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H,22,23,25)
InChIKeyFPAVDZOXRHMORZ-UHFFFAOYSA-N
XLogP4.53
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
CID 3536744
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2322219
4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1191189
4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 2141431
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 4188572
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 3433357
4-(dipropylsulfamoyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide
CID 5066682
N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 52713593
N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 39072606
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 32622585
N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4071488
4-heptoxy-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4501198

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide (CID 3540717) is 4-(azepan-1-ylsulfonyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide is Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)o1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is FPAVDZOXRHMORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-15-6-11-19(28-15)18-14-29-21(22-18)23-20(25)16-7-9-17(10-8-16)30(26,27)24-12-4-2-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H,22,23,25).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 445.57 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 3540717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).