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

C27H31ClN4O3S — CID 56597184

IUPAC3-chloro-4-methoxy-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(Cl)c4)c3)sc2C1
InChIInChI=1S/C27H31ClN4O3S/c1-4-12-29-20-9-10-22-24(15-20)36-27(31-22)32-26(34)18-7-5-6-17(13-18)16(2)30-25(33)19-8-11-23(35-3)21(28)14-19/h5-8,11,13-14,16,20,29H,4,9-10,12,15H2,1-3H3,(H,30,33)(H,31,32,34)/t16-,20+/m1/s1
InChIKeyJMLMFOQFVNVALG-UZLBHIALSA-N
MW527.09 g/mol
LogP5.41
Rot. Bonds9

About 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

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 (PubChem CID 56597184) has the molecular formula C27H31ClN4O3S and a molecular weight of 527.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide
PubChem CID56597184
Molecular FormulaC27H31ClN4O3S
Molecular Weight527.09 g/mol
Exact Mass526.18
IUPAC Name3-chloro-4-methoxy-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(Cl)c4)c3)sc2C1
InChIInChI=1S/C27H31ClN4O3S/c1-4-12-29-20-9-10-22-24(15-20)36-27(31-22)32-26(34)18-7-5-6-17(13-18)16(2)30-25(33)19-8-11-23(35-3)21(28)14-19/h5-8,11,13-14,16,20,29H,4,9-10,12,15H2,1-3H3,(H,30,33)(H,31,32,34)/t16-,20+/m1/s1
InChIKeyJMLMFOQFVNVALG-UZLBHIALSA-N
XLogP5.41
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.09
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN[C@H]1CCc2nc(NC(=O)c3cccc([C@@H](C)NC(=O)c4ccc(OC)c(Cl)c4)c3)sc2C1.
What is the InChIKey of 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?
The InChIKey is JMLMFOQFVNVALG-UZLBHIALSA-N. The full InChI is InChI=1S/C27H31ClN4O3S/c1-4-12-29-20-9-10-22-24(15-20)36-27(31-22)32-26(34)18-7-5-6-17(13-18)16(2)30-25(33)19-8-11-23(35-3)21(28)14-19/h5-8,11,13-14,16,20,29H,4,9-10,12,15H2,1-3H3,(H,30,33)(H,31,32,34)/t16-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 527.09 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56597184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).