N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

C28H28N6O3S2 — CID 84973075

IUPACN-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc(CNC(=O)c2csc(-c3ccncc3)n2)c1
InChIInChI=1S/C28H28N6O3S2/c35-25(33-28-32-22-5-4-21(15-24(22)39-28)34-10-12-37-13-11-34)20-3-1-2-18(14-20)16-30-26(36)23-17-38-27(31-23)19-6-8-29-9-7-19/h1-3,6-9,14,17,21H,4-5,10-13,15-16H2,(H,30,36)(H,32,33,35)/t21-/m0/s1
InChIKeyKTHVACKZADKQIJ-NRFANRHFSA-N
MW560.71 g/mol
LogP4.03
Rot. Bonds7

About N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 84973075) has the molecular formula C28H28N6O3S2 and a molecular weight of 560.71 g/mol. Its IUPAC name is N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID84973075
Molecular FormulaC28H28N6O3S2
Molecular Weight560.71 g/mol
Exact Mass560.17
IUPAC NameN-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc(CNC(=O)c2csc(-c3ccncc3)n2)c1
InChIInChI=1S/C28H28N6O3S2/c35-25(33-28-32-22-5-4-21(15-24(22)39-28)34-10-12-37-13-11-34)20-3-1-2-18(14-20)16-30-26(36)23-17-38-27(31-23)19-6-8-29-9-7-19/h1-3,6-9,14,17,21H,4-5,10-13,15-16H2,(H,30,36)(H,32,33,35)/t21-/m0/s1
InChIKeyKTHVACKZADKQIJ-NRFANRHFSA-N
XLogP4.03
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.71
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (CID 84973075) is N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is O=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc(CNC(=O)c2csc(-c3ccncc3)n2)c1.
What is the InChIKey of N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is KTHVACKZADKQIJ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28N6O3S2/c35-25(33-28-32-22-5-4-21(15-24(22)39-28)34-10-12-37-13-11-34)20-3-1-2-18(14-20)16-30-26(36)23-17-38-27(31-23)19-6-8-29-9-7-19/h1-3,6-9,14,17,21H,4-5,10-13,15-16H2,(H,30,36)(H,32,33,35)/t21-/m0/s1.
What are the key properties of N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 560.71 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 84973075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).