(2R)-2-[1,3-benzodioxol-5-yl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide

C29H31N5O7S — CID 92906708

IUPAC(2R)-2-[1,3-benzodioxol-5-yl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)cc1[C@H](C(=O)NC1CCCCC1)N(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H31N5O7S/c1-18-22(15-32(2)31-18)27(28(36)30-19-8-4-3-5-9-19)34(20-12-13-23-24(14-20)41-17-40-23)26(35)16-33-29(37)21-10-6-7-11-25(21)42(33,38)39/h6-7,10-15,19,27H,3-5,8-9,16-17H2,1-2H3,(H,30,36)/t27-/m1/s1
InChIKeyZQXLMUZKAJRLFB-HHHXNRCGSA-N
MW593.66 g/mol
LogP2.83
Rot. Bonds7

About (2R)-2-[1,3-benzodioxol-5-yl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide

(2R)-2-[1,3-benzodioxol-5-yl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide (PubChem CID 92906708) has the molecular formula C29H31N5O7S and a molecular weight of 593.66 g/mol. Its IUPAC name is (2R)-2-[1,3-benzodioxol-5-yl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name(2R)-2-[1,3-benzodioxol-5-yl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
PubChem CID92906708
Molecular FormulaC29H31N5O7S
Molecular Weight593.66 g/mol
Exact Mass593.19
IUPAC Name(2R)-2-[1,3-benzodioxol-5-yl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)cc1[C@H](C(=O)NC1CCCCC1)N(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H31N5O7S/c1-18-22(15-32(2)31-18)27(28(36)30-19-8-4-3-5-9-19)34(20-12-13-23-24(14-20)41-17-40-23)26(35)16-33-29(37)21-10-6-7-11-25(21)42(33,38)39/h6-7,10-15,19,27H,3-5,8-9,16-17H2,1-2H3,(H,30,36)/t27-/m1/s1
InChIKeyZQXLMUZKAJRLFB-HHHXNRCGSA-N
XLogP2.83
TPSA140.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.66
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[1,3-benzodioxol-5-yl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide with MolForge

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Related Compounds

N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-[oxolan-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide
CID 3188581
(2R)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-[[(2R)-oxolan-2-yl]methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide
CID 98096081
(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(3-fluoro-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide
CID 98093950
(2R)-N-cyclohexyl-2-(furan-2-yl)-2-(3-methoxy-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide
CID 98098920
N-cyclohexyl-2-(furan-2-yl)-2-(3-methoxy-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide
CID 3191779
2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 3197895
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
CID 3185164
N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188555
(3S)-N-[(1R)-2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174677
(2S)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-yl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 40783321
2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
CID 3178136
(3S)-N-[(1S)-2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174680

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1,3-benzodioxol-5-yl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
The IUPAC name of (2R)-2-[1,3-benzodioxol-5-yl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide (CID 92906708) is (2R)-2-[1,3-benzodioxol-5-yl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for (2R)-2-[1,3-benzodioxol-5-yl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
The canonical SMILES for (2R)-2-[1,3-benzodioxol-5-yl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide is Cc1nn(C)cc1[C@H](C(=O)NC1CCCCC1)N(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-2-[1,3-benzodioxol-5-yl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
The InChIKey is ZQXLMUZKAJRLFB-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H31N5O7S/c1-18-22(15-32(2)31-18)27(28(36)30-19-8-4-3-5-9-19)34(20-12-13-23-24(14-20)41-17-40-23)26(35)16-33-29(37)21-10-6-7-11-25(21)42(33,38)39/h6-7,10-15,19,27H,3-5,8-9,16-17H2,1-2H3,(H,30,36)/t27-/m1/s1.
What are the key properties of (2R)-2-[1,3-benzodioxol-5-yl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
(2R)-2-[1,3-benzodioxol-5-yl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide has a molecular weight of 593.66 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1,3-benzodioxol-5-yl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 92906708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).