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

C28H29N7O3S — CID 84973076

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

N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide (PubChem CID 84973076) has the molecular formula C28H29N7O3S and a molecular weight of 543.65 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]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
• PubChem CID: 84973076
• Molecular Formula: C28H29N7O3S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.21
• IUPAC Name: N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
• SMILES: O=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc(CNC(=O)c2cc(-c3ccncc3)n[nH]2)c1
• InChI: InChI=1S/C28H29N7O3S/c36-26(32-28-31-22-5-4-21(15-25(22)39-28)35-10-12-38-13-11-35)20-3-1-2-18(14-20)17-30-27(37)24-16-23(33-34-24)19-6-8-29-9-7-19/h1-3,6-9,14,16,21H,4-5,10-13,15,17H2,(H,30,37)(H,33,34)(H,31,32,36)/t21-/m0/s1
• InChIKey: QWFVAUYJORUDPO-NRFANRHFSA-N
• XLogP: 3.30
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-3-pyridin-4-yl-1H-pyrazole-5-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]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide (CID 84973076) is N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-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]-3-pyridin-4-yl-1H-pyrazole-5-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]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide is O=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc(CNC(=O)c2cc(-c3ccncc3)n[nH]2)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]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide?

The InChIKey is QWFVAUYJORUDPO-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29N7O3S/c36-26(32-28-31-22-5-4-21(15-25(22)39-28)35-10-12-38-13-11-35)20-3-1-2-18(14-20)17-30-27(37)24-16-23(33-34-24)19-6-8-29-9-7-19/h1-3,6-9,14,16,21H,4-5,10-13,15,17H2,(H,30,37)(H,33,34)(H,31,32,36)/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]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide?

N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide has a molecular weight of 543.65 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 84973076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).