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

C27H31N5O2S2 — CID 155541399

IUPACN-[(5R,7S)-5,7-dimethyl-3-(6-pyridin-3-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-c1nc3ccc(-c4cccnc4)cc3s1)C[C@@H](C)N[C@H]2C
InChIInChI=1S/C27H31N5O2S2/c1-16-13-20-24(26-31-21-7-6-18(14-22(21)35-26)19-5-4-9-29-15-19)27(36-25(20)17(2)30-16)32-23(33)8-10-28-11-12-34-3/h4-7,9,14-17,28,30H,8,10-13H2,1-3H3,(H,32,33)/t16-,17+/m1/s1
InChIKeyYNHCXCDCYAPERJ-SJORKVTESA-N
MW521.71 g/mol
LogP5.25
Rot. Bonds9

About N-[(5R,7S)-5,7-dimethyl-3-(6-pyridin-3-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-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (PubChem CID 155541399) has the molecular formula C27H31N5O2S2 and a molecular weight of 521.71 g/mol. Its IUPAC name is N-[(5R,7S)-5,7-dimethyl-3-(6-pyridin-3-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-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
PubChem CID155541399
Molecular FormulaC27H31N5O2S2
Molecular Weight521.71 g/mol
Exact Mass521.19
IUPAC NameN-[(5R,7S)-5,7-dimethyl-3-(6-pyridin-3-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-c1nc3ccc(-c4cccnc4)cc3s1)C[C@@H](C)N[C@H]2C
InChIInChI=1S/C27H31N5O2S2/c1-16-13-20-24(26-31-21-7-6-18(14-22(21)35-26)19-5-4-9-29-15-19)27(36-25(20)17(2)30-16)32-23(33)8-10-28-11-12-34-3/h4-7,9,14-17,28,30H,8,10-13H2,1-3H3,(H,32,33)/t16-,17+/m1/s1
InChIKeyYNHCXCDCYAPERJ-SJORKVTESA-N
XLogP5.25
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.71
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,7S)-5,7-dimethyl-3-(6-pyridin-3-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-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (CID 155541399) is N-[(5R,7S)-5,7-dimethyl-3-(6-pyridin-3-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-(6-pyridin-3-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-(6-pyridin-3-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-c1nc3ccc(-c4cccnc4)cc3s1)C[C@@H](C)N[C@H]2C.
What is the InChIKey of N-[(5R,7S)-5,7-dimethyl-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The InChIKey is YNHCXCDCYAPERJ-SJORKVTESA-N. The full InChI is InChI=1S/C27H31N5O2S2/c1-16-13-20-24(26-31-21-7-6-18(14-22(21)35-26)19-5-4-9-29-15-19)27(36-25(20)17(2)30-16)32-23(33)8-10-28-11-12-34-3/h4-7,9,14-17,28,30H,8,10-13H2,1-3H3,(H,32,33)/t16-,17+/m1/s1.
What are the key properties of N-[(5R,7S)-5,7-dimethyl-3-(6-pyridin-3-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-(6-pyridin-3-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 521.71 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,7S)-5,7-dimethyl-3-(6-pyridin-3-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 155541399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).