N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

C25H26N6O2S2 — CID 84973063

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

N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 84973063) has the molecular formula C25H26N6O2S2 and a molecular weight of 506.66 g/mol. Its IUPAC name is N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
• PubChem CID: 84973063
• Molecular Formula: C25H26N6O2S2
• Molecular Weight: 506.66 g/mol
• Exact Mass: 506.16
• IUPAC Name: N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
• SMILES: CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cn[nH]c5)s4)c3)sc2C1
• InChI: InChI=1S/C25H26N6O2S2/c1-31(2)18-6-7-19-22(11-18)35-25(29-19)30-23(32)16-5-3-4-15(10-16)12-26-24(33)21-9-8-20(34-21)17-13-27-28-14-17/h3-5,8-10,13-14,18H,6-7,11-12H2,1-2H3,(H,26,33)(H,27,28)(H,29,30,32)/t18-/m0/s1
• InChIKey: ZGXQFGCYOMTNMA-SFHVURJKSA-N
• XLogP: 4.20
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.66
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

The IUPAC name of N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 84973063) is N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cn[nH]c5)s4)c3)sc2C1.

What is the InChIKey of N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

The InChIKey is ZGXQFGCYOMTNMA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N6O2S2/c1-31(2)18-6-7-19-22(11-18)35-25(29-19)30-23(32)16-5-3-4-15(10-16)12-26-24(33)21-9-8-20(34-21)17-13-27-28-14-17/h3-5,8-10,13-14,18H,6-7,11-12H2,1-2H3,(H,26,33)(H,27,28)(H,29,30,32)/t18-/m0/s1.

What are the key properties of N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 506.66 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 84973063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).