4-methoxy-3-methyl-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide

C28H34N4O3S — CID 88561625

IUPAC4-methoxy-3-methyl-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide
SMILESCCCN[C@H]1CCc2nc(NC(=O)c3cccc([C@@H](C)NC(=O)c4ccc(OC)c(C)c4)c3)sc2C1
InChIInChI=1S/C28H34N4O3S/c1-5-13-29-22-10-11-23-25(16-22)36-28(31-23)32-27(34)20-8-6-7-19(15-20)18(3)30-26(33)21-9-12-24(35-4)17(2)14-21/h6-9,12,14-15,18,22,29H,5,10-11,13,16H2,1-4H3,(H,30,33)(H,31,32,34)/t18-,22+/m1/s1
InChIKeyRPMYHBJDVAJJFF-GCJKJVERSA-N
MW506.67 g/mol
LogP5.06
Rot. Bonds9

About 4-methoxy-3-methyl-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide

4-methoxy-3-methyl-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide (PubChem CID 88561625) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is 4-methoxy-3-methyl-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-methyl-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide
PubChem CID88561625
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC Name4-methoxy-3-methyl-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide
SMILESCCCN[C@H]1CCc2nc(NC(=O)c3cccc([C@@H](C)NC(=O)c4ccc(OC)c(C)c4)c3)sc2C1
InChIInChI=1S/C28H34N4O3S/c1-5-13-29-22-10-11-23-25(16-22)36-28(31-23)32-27(34)20-8-6-7-19(15-20)18(3)30-26(33)21-9-12-24(35-4)17(2)14-21/h6-9,12,14-15,18,22,29H,5,10-11,13,16H2,1-4H3,(H,30,33)(H,31,32,34)/t18-,22+/m1/s1
InChIKeyRPMYHBJDVAJJFF-GCJKJVERSA-N
XLogP5.06
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-methoxy-3-methyl-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide with MolForge

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Related Compounds

Trans-N-(4-(2-(((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)(propyl)amino)ethyl)cyclohexyl)benzofuran-2-carboxamide
CID 25131138
(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 46183945
(E)-N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 46183947
3,4-dimethoxy-N-{(R)-1-[3-((S)-6-propylamino-4,5,6,7-tetrahydro-benzothiazol-2-ylcarbamoyl)-phenyl]-ethyl}-benzamide
CID 56597183
3-chloro-4-methoxy-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide
CID 56597184
4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
CID 2478586
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-methoxybenzamide
CID 3977793
4-methoxy-N-(4-(2-oxo-2-(phenethylamino)ethyl)thiazol-2-yl)benzamide
CID 18567960
4-methoxy-N-(4-(2-((3-methoxyphenethyl)amino)-2-oxoethyl)thiazol-2-yl)benzamide
CID 18567974
4-methoxy-N-[5-(4-methoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]benzamide
CID 162668393
3-[(2R)-1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 56597320
3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 56597321

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide?
The IUPAC name of 4-methoxy-3-methyl-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide (CID 88561625) is 4-methoxy-3-methyl-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-3-methyl-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide?
The canonical SMILES for 4-methoxy-3-methyl-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide is CCCN[C@H]1CCc2nc(NC(=O)c3cccc([C@@H](C)NC(=O)c4ccc(OC)c(C)c4)c3)sc2C1.
What is the InChIKey of 4-methoxy-3-methyl-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide?
The InChIKey is RPMYHBJDVAJJFF-GCJKJVERSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-5-13-29-22-10-11-23-25(16-22)36-28(31-23)32-27(34)20-8-6-7-19(15-20)18(3)30-26(33)21-9-12-24(35-4)17(2)14-21/h6-9,12,14-15,18,22,29H,5,10-11,13,16H2,1-4H3,(H,30,33)(H,31,32,34)/t18-,22+/m1/s1.
What are the key properties of 4-methoxy-3-methyl-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide?
4-methoxy-3-methyl-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide has a molecular weight of 506.67 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide is sourced from PubChem (CID 88561625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).