1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one

C23H32N4O3S2 — CID 52741578

IUPAC1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
SMILESCc1csc(N2CCCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)n1
InChIInChI=1S/C23H32N4O3S2/c1-19-18-31-23(24-19)26-13-5-12-25(16-17-26)22(28)11-8-20-6-9-21(10-7-20)32(29,30)27-14-3-2-4-15-27/h6-7,9-10,18H,2-5,8,11-17H2,1H3
InChIKeyVQEHYCFKSXVPFT-UHFFFAOYSA-N
MW476.67 g/mol
LogP3.30
Rot. Bonds6

About 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one

1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one (PubChem CID 52741578) has the molecular formula C23H32N4O3S2 and a molecular weight of 476.67 g/mol. Its IUPAC name is 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
PubChem CID52741578
Molecular FormulaC23H32N4O3S2
Molecular Weight476.67 g/mol
Exact Mass476.19
IUPAC Name1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
SMILESCc1csc(N2CCCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)n1
InChIInChI=1S/C23H32N4O3S2/c1-19-18-31-23(24-19)26-13-5-12-25(16-17-26)22(28)11-8-20-6-9-21(10-7-20)32(29,30)27-14-3-2-4-15-27/h6-7,9-10,18H,2-5,8,11-17H2,1H3
InChIKeyVQEHYCFKSXVPFT-UHFFFAOYSA-N
XLogP3.30
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 55918908
4-[3-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 35166428
ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
CID 55345023
ethyl 4-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]piperazine-1-carboxylate
CID 17458579
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 27040811
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
CID 55566908
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55566906
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 26199822
1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55987188
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 26696213
(3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173608
3-(4-morpholin-4-ylsulfonylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 55492692

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one (CID 52741578) is 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one is Cc1csc(N2CCCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)n1.
What is the InChIKey of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
The InChIKey is VQEHYCFKSXVPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S2/c1-19-18-31-23(24-19)26-13-5-12-25(16-17-26)22(28)11-8-20-6-9-21(10-7-20)32(29,30)27-14-3-2-4-15-27/h6-7,9-10,18H,2-5,8,11-17H2,1H3.
What are the key properties of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one has a molecular weight of 476.67 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 52741578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).