N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride

C16H24ClN3O4S — CID 119572162

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
SMILESCCN1C(=O)c2ccc(C(=O)NC(CC)(CC)CN)cc2S1(=O)=O.Cl
InChIInChI=1S/C16H23N3O4S.ClH/c1-4-16(5-2,10-17)18-14(20)11-7-8-12-13(9-11)24(22,23)19(6-3)15(12)21;/h7-9H,4-6,10,17H2,1-3H3,(H,18,20);1H
InChIKeyBDZHEPKKJITHBG-UHFFFAOYSA-N
MW389.91 g/mol
LogP1.52
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride (PubChem CID 119572162) has the molecular formula C16H24ClN3O4S and a molecular weight of 389.91 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
PubChem CID119572162
Molecular FormulaC16H24ClN3O4S
Molecular Weight389.91 g/mol
Exact Mass389.12
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
SMILESCCN1C(=O)c2ccc(C(=O)NC(CC)(CC)CN)cc2S1(=O)=O.Cl
InChIInChI=1S/C16H23N3O4S.ClH/c1-4-16(5-2,10-17)18-14(20)11-7-8-12-13(9-11)24(22,23)19(6-3)15(12)21;/h7-9H,4-6,10,17H2,1-3H3,(H,18,20);1H
InChIKeyBDZHEPKKJITHBG-UHFFFAOYSA-N
XLogP1.52
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride (CID 119572162) is N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride is CCN1C(=O)c2ccc(C(=O)NC(CC)(CC)CN)cc2S1(=O)=O.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride?
The InChIKey is BDZHEPKKJITHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S.ClH/c1-4-16(5-2,10-17)18-14(20)11-7-8-12-13(9-11)24(22,23)19(6-3)15(12)21;/h7-9H,4-6,10,17H2,1-3H3,(H,18,20);1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride has a molecular weight of 389.91 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride is sourced from PubChem (CID 119572162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).