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

C31H32N6O3S2 — CID 88561505

IUPACN-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
SMILESO=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc([C@H]2CCCN2C(=O)c2csc(-c3cccnc3)n2)c1
InChIInChI=1S/C31H32N6O3S2/c38-28(35-31-34-24-9-8-23(17-27(24)42-31)36-12-14-40-15-13-36)21-5-1-4-20(16-21)26-7-3-11-37(26)30(39)25-19-41-29(33-25)22-6-2-10-32-18-22/h1-2,4-6,10,16,18-19,23,26H,3,7-9,11-15,17H2,(H,34,35,38)/t23-,26+/m0/s1
InChIKeyNBALCAPIKLXBDV-JYFHCDHNSA-N
MW600.77 g/mol
LogP5.08
Rot. Bonds6

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

N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide (PubChem CID 88561505) has the molecular formula C31H32N6O3S2 and a molecular weight of 600.77 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-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)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-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
PubChem CID88561505
Molecular FormulaC31H32N6O3S2
Molecular Weight600.77 g/mol
Exact Mass600.20
IUPAC NameN-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
SMILESO=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc([C@H]2CCCN2C(=O)c2csc(-c3cccnc3)n2)c1
InChIInChI=1S/C31H32N6O3S2/c38-28(35-31-34-24-9-8-23(17-27(24)42-31)36-12-14-40-15-13-36)21-5-1-4-20(16-21)26-7-3-11-37(26)30(39)25-19-41-29(33-25)22-6-2-10-32-18-22/h1-2,4-6,10,16,18-19,23,26H,3,7-9,11-15,17H2,(H,34,35,38)/t23-,26+/m0/s1
InChIKeyNBALCAPIKLXBDV-JYFHCDHNSA-N
XLogP5.08
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)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-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide (CID 88561505) is N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)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-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)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-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide is O=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc([C@H]2CCCN2C(=O)c2csc(-c3cccnc3)n2)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-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide?
The InChIKey is NBALCAPIKLXBDV-JYFHCDHNSA-N. The full InChI is InChI=1S/C31H32N6O3S2/c38-28(35-31-34-24-9-8-23(17-27(24)42-31)36-12-14-40-15-13-36)21-5-1-4-20(16-21)26-7-3-11-37(26)30(39)25-19-41-29(33-25)22-6-2-10-32-18-22/h1-2,4-6,10,16,18-19,23,26H,3,7-9,11-15,17H2,(H,34,35,38)/t23-,26+/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-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide?
N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide has a molecular weight of 600.77 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide is sourced from PubChem (CID 88561505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).