4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide

C29H36N4O7S2 — CID 138374766

IUPAC4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
SMILESCC(C)(CO)CNC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)CCCO)sc3c2)cc1
InChIInChI=1S/C29H36N4O7S2/c1-29(2,17-35)16-31-26(37)19-6-4-18(5-7-19)20-8-11-22-23(14-20)41-28(33-22)25(42(39,40)13-3-12-34)27(38)30-15-24(36)32-21-9-10-21/h4-8,11,14,21,25,34-35H,3,9-10,12-13,15-17H2,1-2H3,(H,30,38)(H,31,37)(H,32,36)
InChIKeyKARLEZXEGUXZCN-UHFFFAOYSA-N
MW616.76 g/mol
LogP1.94
Rot. Bonds14

About 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide

4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide (PubChem CID 138374766) has the molecular formula C29H36N4O7S2 and a molecular weight of 616.76 g/mol. Its IUPAC name is 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide.

Molecular Properties

Compound Name4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
PubChem CID138374766
Molecular FormulaC29H36N4O7S2
Molecular Weight616.76 g/mol
Exact Mass616.20
IUPAC Name4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
SMILESCC(C)(CO)CNC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)CCCO)sc3c2)cc1
InChIInChI=1S/C29H36N4O7S2/c1-29(2,17-35)16-31-26(37)19-6-4-18(5-7-19)20-8-11-22-23(14-20)41-28(33-22)25(42(39,40)13-3-12-34)27(38)30-15-24(36)32-21-9-10-21/h4-8,11,14,21,25,34-35H,3,9-10,12-13,15-17H2,1-2H3,(H,30,38)(H,31,37)(H,32,36)
InChIKeyKARLEZXEGUXZCN-UHFFFAOYSA-N
XLogP1.94
TPSA174.79 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.76
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide with MolForge

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Related Compounds

4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(4-hydroxy-2-methylbutan-2-yl)benzamide
CID 138374764
4-[5-chloro-2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide
CID 138374659
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(hydroxymethyl)-4-(5-hydroxypentanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide
CID 160770613
3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-5-yl]-N-(3-hydroxypropyl)benzamide
CID 138374724
N-cyclopropyl-4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-methylbenzamide
CID 118226909
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[3-(4-methoxyphenoxy)propylsulfonyl]acetamide
CID 137375068
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 122681878
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-[(2-hydroxyacetyl)-methylamino]phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide
CID 138374758
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 137374952
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
CID 118226926
2-(benzenesulfonyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-pyrimidin-5-yl-1,3-benzothiazol-2-yl)acetamide
CID 122682366
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[2-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide
CID 138374751

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide?
The IUPAC name of 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide (CID 138374766) is 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide.
What is the SMILES notation for 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide?
The canonical SMILES for 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide is CC(C)(CO)CNC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)CCCO)sc3c2)cc1.
What is the InChIKey of 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide?
The InChIKey is KARLEZXEGUXZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O7S2/c1-29(2,17-35)16-31-26(37)19-6-4-18(5-7-19)20-8-11-22-23(14-20)41-28(33-22)25(42(39,40)13-3-12-34)27(38)30-15-24(36)32-21-9-10-21/h4-8,11,14,21,25,34-35H,3,9-10,12-13,15-17H2,1-2H3,(H,30,38)(H,31,37)(H,32,36).
What are the key properties of 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide?
4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide has a molecular weight of 616.76 g/mol, XLogP of 1.94, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide is sourced from PubChem (CID 138374766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).