1-(4-methylpiperidin-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one

C21H31N5O3S — CID 53028639

IUPAC1-(4-methylpiperidin-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one
SMILESCC1CCN(C(=O)CCCn2nnc3cc(S(=O)(=O)N4CCCCC4)ccc32)CC1
InChIInChI=1S/C21H31N5O3S/c1-17-9-14-24(15-10-17)21(27)6-5-13-26-20-8-7-18(16-19(20)22-23-26)30(28,29)25-11-3-2-4-12-25/h7-8,16-17H,2-6,9-15H2,1H3
InChIKeyRJSXCJKUALKEMU-UHFFFAOYSA-N
MW433.58 g/mol
LogP2.64
Rot. Bonds6

About 1-(4-methylpiperidin-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one

1-(4-methylpiperidin-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one (PubChem CID 53028639) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one
PubChem CID53028639
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC Name1-(4-methylpiperidin-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one
SMILESCC1CCN(C(=O)CCCn2nnc3cc(S(=O)(=O)N4CCCCC4)ccc32)CC1
InChIInChI=1S/C21H31N5O3S/c1-17-9-14-24(15-10-17)21(27)6-5-13-26-20-8-7-18(16-19(20)22-23-26)30(28,29)25-11-3-2-4-12-25/h7-8,16-17H,2-6,9-15H2,1H3
InChIKeyRJSXCJKUALKEMU-UHFFFAOYSA-N
XLogP2.64
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(azepan-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one
CID 53077613
N-cycloheptyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077600
N-ethyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077659
1-(4-benzylpiperidin-1-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propan-1-one
CID 53064350
N-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077605
N-propyl-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077547
N-(4-ethylphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077608
N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 97043853
N-naphthalen-2-yl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53084977
N-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077654
N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064377
N-[2-(cyclohexen-1-yl)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077652

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one (CID 53028639) is 1-(4-methylpiperidin-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one is CC1CCN(C(=O)CCCn2nnc3cc(S(=O)(=O)N4CCCCC4)ccc32)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one?
The InChIKey is RJSXCJKUALKEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-17-9-14-24(15-10-17)21(27)6-5-13-26-20-8-7-18(16-19(20)22-23-26)30(28,29)25-11-3-2-4-12-25/h7-8,16-17H,2-6,9-15H2,1H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one?
1-(4-methylpiperidin-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one has a molecular weight of 433.58 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one is sourced from PubChem (CID 53028639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).