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

C27H28N6O2S2 — CID 84973082

IUPACN-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccncc2)sc1C(=O)NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N(C)C)CC3)c1
InChIInChI=1S/C27H28N6O2S2/c1-16-23(37-26(30-16)18-9-11-28-12-10-18)25(35)29-15-17-5-4-6-19(13-17)24(34)32-27-31-21-8-7-20(33(2)3)14-22(21)36-27/h4-6,9-13,20H,7-8,14-15H2,1-3H3,(H,29,35)(H,31,32,34)/t20-/m0/s1
InChIKeyVWHRGYATTNGULG-FQEVSTJZSA-N
MW532.70 g/mol
LogP4.57
Rot. Bonds7

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

N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide (PubChem CID 84973082) has the molecular formula C27H28N6O2S2 and a molecular weight of 532.70 g/mol. Its IUPAC name is N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
PubChem CID84973082
Molecular FormulaC27H28N6O2S2
Molecular Weight532.70 g/mol
Exact Mass532.17
IUPAC NameN-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccncc2)sc1C(=O)NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N(C)C)CC3)c1
InChIInChI=1S/C27H28N6O2S2/c1-16-23(37-26(30-16)18-9-11-28-12-10-18)25(35)29-15-17-5-4-6-19(13-17)24(34)32-27-31-21-8-7-20(33(2)3)14-22(21)36-27/h4-6,9-13,20H,7-8,14-15H2,1-3H3,(H,29,35)(H,31,32,34)/t20-/m0/s1
InChIKeyVWHRGYATTNGULG-FQEVSTJZSA-N
XLogP4.57
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.70
LogP ≤ 54.57
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]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-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]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide (CID 84973082) is N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-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]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccncc2)sc1C(=O)NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N(C)C)CC3)c1.
What is the InChIKey of N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide?
The InChIKey is VWHRGYATTNGULG-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28N6O2S2/c1-16-23(37-26(30-16)18-9-11-28-12-10-18)25(35)29-15-17-5-4-6-19(13-17)24(34)32-27-31-21-8-7-20(33(2)3)14-22(21)36-27/h4-6,9-13,20H,7-8,14-15H2,1-3H3,(H,29,35)(H,31,32,34)/t20-/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]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide?
N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide has a molecular weight of 532.70 g/mol, XLogP of 4.57, 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]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 84973082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).