N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-pyridin-4-ylbenzoyl)pyrrolidin-2-yl]benzamide

C34H35N5O3S — CID 88561490

IUPACN-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-pyridin-4-ylbenzoyl)pyrrolidin-2-yl]benzamide
SMILESO=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc([C@H]2CCCN2C(=O)c2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C34H35N5O3S/c40-32(37-34-36-29-11-10-28(22-31(29)43-34)38-17-19-42-20-18-38)27-4-1-3-26(21-27)30-5-2-16-39(30)33(41)25-8-6-23(7-9-25)24-12-14-35-15-13-24/h1,3-4,6-9,12-15,21,28,30H,2,5,10-11,16-20,22H2,(H,36,37,40)/t28-,30+/m0/s1
InChIKeyPVOOWXNQCCXEAD-MFMCTBQISA-N
MW593.75 g/mol
LogP5.62
Rot. Bonds6

About N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-pyridin-4-ylbenzoyl)pyrrolidin-2-yl]benzamide

N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-pyridin-4-ylbenzoyl)pyrrolidin-2-yl]benzamide (PubChem CID 88561490) has the molecular formula C34H35N5O3S and a molecular weight of 593.75 g/mol. Its IUPAC name is N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-pyridin-4-ylbenzoyl)pyrrolidin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-pyridin-4-ylbenzoyl)pyrrolidin-2-yl]benzamide
PubChem CID88561490
Molecular FormulaC34H35N5O3S
Molecular Weight593.75 g/mol
Exact Mass593.25
IUPAC NameN-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-pyridin-4-ylbenzoyl)pyrrolidin-2-yl]benzamide
SMILESO=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc([C@H]2CCCN2C(=O)c2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C34H35N5O3S/c40-32(37-34-36-29-11-10-28(22-31(29)43-34)38-17-19-42-20-18-38)27-4-1-3-26(21-27)30-5-2-16-39(30)33(41)25-8-6-23(7-9-25)24-12-14-35-15-13-24/h1,3-4,6-9,12-15,21,28,30H,2,5,10-11,16-20,22H2,(H,36,37,40)/t28-,30+/m0/s1
InChIKeyPVOOWXNQCCXEAD-MFMCTBQISA-N
XLogP5.62
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.75
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-pyridin-4-ylbenzoyl)pyrrolidin-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-pyridin-4-ylbenzoyl)pyrrolidin-2-yl]benzamide?
The IUPAC name of N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-pyridin-4-ylbenzoyl)pyrrolidin-2-yl]benzamide (CID 88561490) is N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-pyridin-4-ylbenzoyl)pyrrolidin-2-yl]benzamide.
What is the SMILES notation for N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-pyridin-4-ylbenzoyl)pyrrolidin-2-yl]benzamide?
The canonical SMILES for N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-pyridin-4-ylbenzoyl)pyrrolidin-2-yl]benzamide is O=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc([C@H]2CCCN2C(=O)c2ccc(-c3ccncc3)cc2)c1.
What is the InChIKey of N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-pyridin-4-ylbenzoyl)pyrrolidin-2-yl]benzamide?
The InChIKey is PVOOWXNQCCXEAD-MFMCTBQISA-N. The full InChI is InChI=1S/C34H35N5O3S/c40-32(37-34-36-29-11-10-28(22-31(29)43-34)38-17-19-42-20-18-38)27-4-1-3-26(21-27)30-5-2-16-39(30)33(41)25-8-6-23(7-9-25)24-12-14-35-15-13-24/h1,3-4,6-9,12-15,21,28,30H,2,5,10-11,16-20,22H2,(H,36,37,40)/t28-,30+/m0/s1.
What are the key properties of N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-pyridin-4-ylbenzoyl)pyrrolidin-2-yl]benzamide?
N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-pyridin-4-ylbenzoyl)pyrrolidin-2-yl]benzamide has a molecular weight of 593.75 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-pyridin-4-ylbenzoyl)pyrrolidin-2-yl]benzamide is sourced from PubChem (CID 88561490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).