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

C25H25N5O3S2 — CID 84973062

IUPACN-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)s4)c3)sc2C1
InChIInChI=1S/C25H25N5O3S2/c1-30(2)17-6-7-18-22(11-17)35-25(28-18)29-23(31)16-5-3-4-15(10-16)12-27-24(32)21-9-8-20(34-21)19-13-26-14-33-19/h3-5,8-10,13-14,17H,6-7,11-12H2,1-2H3,(H,27,32)(H,28,29,31)/t17-/m0/s1
InChIKeyAGAUQMZZBQFDGW-KRWDZBQOSA-N
MW507.64 g/mol
LogP4.46
Rot. Bonds7

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

N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 84973062) has the molecular formula C25H25N5O3S2 and a molecular weight of 507.64 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-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
PubChem CID84973062
Molecular FormulaC25H25N5O3S2
Molecular Weight507.64 g/mol
Exact Mass507.14
IUPAC NameN-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)s4)c3)sc2C1
InChIInChI=1S/C25H25N5O3S2/c1-30(2)17-6-7-18-22(11-17)35-25(28-18)29-23(31)16-5-3-4-15(10-16)12-27-24(32)21-9-8-20(34-21)19-13-26-14-33-19/h3-5,8-10,13-14,17H,6-7,11-12H2,1-2H3,(H,27,32)(H,28,29,31)/t17-/m0/s1
InChIKeyAGAUQMZZBQFDGW-KRWDZBQOSA-N
XLogP4.46
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 84973062) is N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-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-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)thiophene-2-carboxamide is CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)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-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
The InChIKey is AGAUQMZZBQFDGW-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25N5O3S2/c1-30(2)17-6-7-18-22(11-17)35-25(28-18)29-23(31)16-5-3-4-15(10-16)12-27-24(32)21-9-8-20(34-21)19-13-26-14-33-19/h3-5,8-10,13-14,17H,6-7,11-12H2,1-2H3,(H,27,32)(H,28,29,31)/t17-/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-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 84973062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).