N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride

C16H24ClN3O4S — CID 120652306

IUPACN-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
SMILESCCN[C@H](C)CNC(=O)c1ccc2c(c1)S(=O)(=O)N(C(C)C)C2=O.Cl
InChIInChI=1S/C16H23N3O4S.ClH/c1-5-17-11(4)9-18-15(20)12-6-7-13-14(8-12)24(22,23)19(10(2)3)16(13)21;/h6-8,10-11,17H,5,9H2,1-4H3,(H,18,20);1H/t11-;/m1./s1
InChIKeyWSDWPUBGGMMJRP-RFVHGSKJSA-N
MW389.91 g/mol
LogP1.39
Rot. Bonds6

About N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride

N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride (PubChem CID 120652306) has the molecular formula C16H24ClN3O4S and a molecular weight of 389.91 g/mol. Its IUPAC name is N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
PubChem CID120652306
Molecular FormulaC16H24ClN3O4S
Molecular Weight389.91 g/mol
Exact Mass389.12
IUPAC NameN-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
SMILESCCN[C@H](C)CNC(=O)c1ccc2c(c1)S(=O)(=O)N(C(C)C)C2=O.Cl
InChIInChI=1S/C16H23N3O4S.ClH/c1-5-17-11(4)9-18-15(20)12-6-7-13-14(8-12)24(22,23)19(10(2)3)16(13)21;/h6-8,10-11,17H,5,9H2,1-4H3,(H,18,20);1H/t11-;/m1./s1
InChIKeyWSDWPUBGGMMJRP-RFVHGSKJSA-N
XLogP1.39
TPSA95.58 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 ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 120650851
N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119385002
N-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60511192
1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119513990
1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119393950
N-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55852544
1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119393951
1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119389740
N-[2-(cyclohexanecarbonylamino)ethyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55854787
N-(1-aminohexan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119668157
N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119599882
N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55876661

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride?
The IUPAC name of N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride (CID 120652306) is N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride?
The canonical SMILES for N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride is CCN[C@H](C)CNC(=O)c1ccc2c(c1)S(=O)(=O)N(C(C)C)C2=O.Cl.
What is the InChIKey of N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride?
The InChIKey is WSDWPUBGGMMJRP-RFVHGSKJSA-N. The full InChI is InChI=1S/C16H23N3O4S.ClH/c1-5-17-11(4)9-18-15(20)12-6-7-13-14(8-12)24(22,23)19(10(2)3)16(13)21;/h6-8,10-11,17H,5,9H2,1-4H3,(H,18,20);1H/t11-;/m1./s1.
What are the key properties of N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride?
N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride has a molecular weight of 389.91 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride is sourced from PubChem (CID 120652306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).