N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4,6-dimethoxy-1-methylindole-2-carboxamide

C22H22N4O4S — CID 51819685

IUPACN-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4,6-dimethoxy-1-methylindole-2-carboxamide
SMILESCOc1cc(OC)c2cc(C(=O)N[C@H](C)C(=O)Nc3nc4ccccc4s3)n(C)c2c1
InChIInChI=1S/C22H22N4O4S/c1-12(20(27)25-22-24-15-7-5-6-8-19(15)31-22)23-21(28)17-11-14-16(26(17)2)9-13(29-3)10-18(14)30-4/h5-12H,1-4H3,(H,23,28)(H,24,25,27)/t12-/m1/s1
InChIKeyVDMYCUGIPIZBBT-GFCCVEGCSA-N
MW438.51 g/mol
LogP3.56
Rot. Bonds6

About N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4,6-dimethoxy-1-methylindole-2-carboxamide

N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4,6-dimethoxy-1-methylindole-2-carboxamide (PubChem CID 51819685) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4,6-dimethoxy-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4,6-dimethoxy-1-methylindole-2-carboxamide
PubChem CID51819685
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4,6-dimethoxy-1-methylindole-2-carboxamide
SMILESCOc1cc(OC)c2cc(C(=O)N[C@H](C)C(=O)Nc3nc4ccccc4s3)n(C)c2c1
InChIInChI=1S/C22H22N4O4S/c1-12(20(27)25-22-24-15-7-5-6-8-19(15)31-22)23-21(28)17-11-14-16(26(17)2)9-13(29-3)10-18(14)30-4/h5-12H,1-4H3,(H,23,28)(H,24,25,27)/t12-/m1/s1
InChIKeyVDMYCUGIPIZBBT-GFCCVEGCSA-N
XLogP3.56
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4,6-dimethoxy-1-methyl-N-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]indole-2-carboxamide
CID 29132066
4,6-dimethoxy-1-methyl-N-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]indole-2-carboxamide
CID 56737830
N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
CID 42580675
N-(1,3-benzothiazol-2-yl)-1-methylindole-2-carboxamide
CID 52694546
N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide
CID 51963667
5-methoxy-1-methyl-N-[(2R)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]indole-2-carboxamide
CID 51703542
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51865184
N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 3324697
N-(1,3-benzothiazol-2-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 55753771
N-(1,3-benzothiazol-2-yl)-N'-[(2,4-dimethoxyphenyl)methylideneamino]oxamide
CID 3692381
N-[(2S)-1-[2-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 41105726
N-(1,3-benzothiazol-2-yl)-2-chloro-4,5-dimethoxybenzamide
CID 54516374

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4,6-dimethoxy-1-methylindole-2-carboxamide?
The IUPAC name of N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4,6-dimethoxy-1-methylindole-2-carboxamide (CID 51819685) is N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4,6-dimethoxy-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4,6-dimethoxy-1-methylindole-2-carboxamide?
The canonical SMILES for N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4,6-dimethoxy-1-methylindole-2-carboxamide is COc1cc(OC)c2cc(C(=O)N[C@H](C)C(=O)Nc3nc4ccccc4s3)n(C)c2c1.
What is the InChIKey of N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4,6-dimethoxy-1-methylindole-2-carboxamide?
The InChIKey is VDMYCUGIPIZBBT-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-12(20(27)25-22-24-15-7-5-6-8-19(15)31-22)23-21(28)17-11-14-16(26(17)2)9-13(29-3)10-18(14)30-4/h5-12H,1-4H3,(H,23,28)(H,24,25,27)/t12-/m1/s1.
What are the key properties of N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4,6-dimethoxy-1-methylindole-2-carboxamide?
N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4,6-dimethoxy-1-methylindole-2-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4,6-dimethoxy-1-methylindole-2-carboxamide is sourced from PubChem (CID 51819685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).