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

C22H27FN4O2S2 — CID 155148066

IUPACN-[(5R,7S)-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)C[C@@H](C)N[C@H]2C
InChIInChI=1S/C22H27FN4O2S2/c1-12-10-15-19(21-26-16-11-14(23)4-5-17(16)30-21)22(31-20(15)13(2)25-12)27-18(28)6-7-24-8-9-29-3/h4-5,11-13,24-25H,6-10H2,1-3H3,(H,27,28)/t12-,13+/m1/s1
InChIKeyBGRFOYDBKLQJDW-OLZOCXBDSA-N
MW462.62 g/mol
LogP4.32
Rot. Bonds8

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

N-[(5R,7S)-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (PubChem CID 155148066) has the molecular formula C22H27FN4O2S2 and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[(5R,7S)-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.

Molecular Properties

Compound NameN-[(5R,7S)-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
PubChem CID155148066
Molecular FormulaC22H27FN4O2S2
Molecular Weight462.62 g/mol
Exact Mass462.16
IUPAC NameN-[(5R,7S)-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)C[C@@H](C)N[C@H]2C
InChIInChI=1S/C22H27FN4O2S2/c1-12-10-15-19(21-26-16-11-14(23)4-5-17(16)30-21)22(31-20(15)13(2)25-12)27-18(28)6-7-24-8-9-29-3/h4-5,11-13,24-25H,6-10H2,1-3H3,(H,27,28)/t12-,13+/m1/s1
InChIKeyBGRFOYDBKLQJDW-OLZOCXBDSA-N
XLogP4.32
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(5R,7S)-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-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)-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The IUPAC name of N-[(5R,7S)-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (CID 155148066) is N-[(5R,7S)-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.
What is the SMILES notation for N-[(5R,7S)-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The canonical SMILES for N-[(5R,7S)-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)C[C@@H](C)N[C@H]2C.
What is the InChIKey of N-[(5R,7S)-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The InChIKey is BGRFOYDBKLQJDW-OLZOCXBDSA-N. The full InChI is InChI=1S/C22H27FN4O2S2/c1-12-10-15-19(21-26-16-11-14(23)4-5-17(16)30-21)22(31-20(15)13(2)25-12)27-18(28)6-7-24-8-9-29-3/h4-5,11-13,24-25H,6-10H2,1-3H3,(H,27,28)/t12-,13+/m1/s1.
What are the key properties of N-[(5R,7S)-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
N-[(5R,7S)-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide has a molecular weight of 462.62 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,7S)-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is sourced from PubChem (CID 155148066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).