N-[(5R,7S)-5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide

C26H32N6O2S2 — CID 155148111

IUPACN-[(5R,7S)-5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnn(C)c4)ccc3s1)C[C@@H](C)N[C@H]2C
InChIInChI=1S/C26H32N6O2S2/c1-15-11-19-23(25-30-20-12-17(5-6-21(20)35-25)18-13-28-32(3)14-18)26(36-24(19)16(2)29-15)31-22(33)7-8-27-9-10-34-4/h5-6,12-16,27,29H,7-11H2,1-4H3,(H,31,33)/t15-,16+/m1/s1
InChIKeyJODRMJIXTADIJA-CVEARBPZSA-N
MW524.72 g/mol
LogP4.59
Rot. Bonds9

About N-[(5R,7S)-5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide

N-[(5R,7S)-5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (PubChem CID 155148111) has the molecular formula C26H32N6O2S2 and a molecular weight of 524.72 g/mol. Its IUPAC name is N-[(5R,7S)-5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.

Molecular Properties

Compound NameN-[(5R,7S)-5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
PubChem CID155148111
Molecular FormulaC26H32N6O2S2
Molecular Weight524.72 g/mol
Exact Mass524.20
IUPAC NameN-[(5R,7S)-5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnn(C)c4)ccc3s1)C[C@@H](C)N[C@H]2C
InChIInChI=1S/C26H32N6O2S2/c1-15-11-19-23(25-30-20-12-17(5-6-21(20)35-25)18-13-28-32(3)14-18)26(36-24(19)16(2)29-15)31-22(33)7-8-27-9-10-34-4/h5-6,12-16,27,29H,7-11H2,1-4H3,(H,31,33)/t15-,16+/m1/s1
InChIKeyJODRMJIXTADIJA-CVEARBPZSA-N
XLogP4.59
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.72
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,7S)-5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The IUPAC name of N-[(5R,7S)-5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (CID 155148111) is N-[(5R,7S)-5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.
What is the SMILES notation for N-[(5R,7S)-5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The canonical SMILES for N-[(5R,7S)-5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnn(C)c4)ccc3s1)C[C@@H](C)N[C@H]2C.
What is the InChIKey of N-[(5R,7S)-5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The InChIKey is JODRMJIXTADIJA-CVEARBPZSA-N. The full InChI is InChI=1S/C26H32N6O2S2/c1-15-11-19-23(25-30-20-12-17(5-6-21(20)35-25)18-13-28-32(3)14-18)26(36-24(19)16(2)29-15)31-22(33)7-8-27-9-10-34-4/h5-6,12-16,27,29H,7-11H2,1-4H3,(H,31,33)/t15-,16+/m1/s1.
What are the key properties of N-[(5R,7S)-5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
N-[(5R,7S)-5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide has a molecular weight of 524.72 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,7S)-5,7-dimethyl-3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is sourced from PubChem (CID 155148111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).