N-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide

C19H30N6O3S — CID 53077605

IUPACN-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
SMILESCN(C)CCNC(=O)CCCn1nnc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C19H30N6O3S/c1-23(2)14-10-20-19(26)7-6-13-25-18-9-8-16(15-17(18)21-22-25)29(27,28)24-11-4-3-5-12-24/h8-9,15H,3-7,10-14H2,1-2H3,(H,20,26)
InChIKeySZRQGMXDPVJQEN-UHFFFAOYSA-N
MW422.56 g/mol
LogP1.06
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide

N-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide (PubChem CID 53077605) has the molecular formula C19H30N6O3S and a molecular weight of 422.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
PubChem CID53077605
Molecular FormulaC19H30N6O3S
Molecular Weight422.56 g/mol
Exact Mass422.21
IUPAC NameN-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
SMILESCN(C)CCNC(=O)CCCn1nnc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C19H30N6O3S/c1-23(2)14-10-20-19(26)7-6-13-25-18-9-8-16(15-17(18)21-22-25)29(27,28)24-11-4-3-5-12-24/h8-9,15H,3-7,10-14H2,1-2H3,(H,20,26)
InChIKeySZRQGMXDPVJQEN-UHFFFAOYSA-N
XLogP1.06
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-propyl-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077547
N-ethyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077659
N-[2-(cyclohexen-1-yl)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077652
N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064377
N-cycloheptyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077600
4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 53077736
1-(azepan-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one
CID 53077613
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
1-(4-methylpiperidin-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one
CID 53028639
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide (CID 53077605) is N-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide is CN(C)CCNC(=O)CCCn1nnc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide?
The InChIKey is SZRQGMXDPVJQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O3S/c1-23(2)14-10-20-19(26)7-6-13-25-18-9-8-16(15-17(18)21-22-25)29(27,28)24-11-4-3-5-12-24/h8-9,15H,3-7,10-14H2,1-2H3,(H,20,26).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide?
N-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide has a molecular weight of 422.56 g/mol, XLogP of 1.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide is sourced from PubChem (CID 53077605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).