N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide

C22H25N3OS2 — CID 4156958

IUPACN-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide
SMILESCC1(C)Cc2c(sc(NC(=O)C3CC3)c2-c2nc3ccccc3s2)C(C)(C)N1
InChIInChI=1S/C22H25N3OS2/c1-21(2)11-13-16(19-23-14-7-5-6-8-15(14)27-19)20(24-18(26)12-9-10-12)28-17(13)22(3,4)25-21/h5-8,12,25H,9-11H2,1-4H3,(H,24,26)
InChIKeyMJOPKVJNTRPEAW-UHFFFAOYSA-N
MW411.60 g/mol
LogP5.53
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide

N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 4156958) has the molecular formula C22H25N3OS2 and a molecular weight of 411.60 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide
PubChem CID4156958
Molecular FormulaC22H25N3OS2
Molecular Weight411.60 g/mol
Exact Mass411.14
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide
SMILESCC1(C)Cc2c(sc(NC(=O)C3CC3)c2-c2nc3ccccc3s2)C(C)(C)N1
InChIInChI=1S/C22H25N3OS2/c1-21(2)11-13-16(19-23-14-7-5-6-8-15(14)27-19)20(24-18(26)12-9-10-12)28-17(13)22(3,4)25-21/h5-8,12,25H,9-11H2,1-4H3,(H,24,26)
InChIKeyMJOPKVJNTRPEAW-UHFFFAOYSA-N
XLogP5.53
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.60
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(dimethylamino)benzamide
CID 4607920
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide
CID 3353864
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenoxypropanamide
CID 4547145
(E)-N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 6089260
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 3605288
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 4202203
ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4191867
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-butylcyclohexane-1-carboxamide
CID 43950773
N-[2-(1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119270096
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 44960416
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide (CID 4156958) is N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide is CC1(C)Cc2c(sc(NC(=O)C3CC3)c2-c2nc3ccccc3s2)C(C)(C)N1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide?
The InChIKey is MJOPKVJNTRPEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS2/c1-21(2)11-13-16(19-23-14-7-5-6-8-15(14)27-19)20(24-18(26)12-9-10-12)28-17(13)22(3,4)25-21/h5-8,12,25H,9-11H2,1-4H3,(H,24,26).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide?
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 411.60 g/mol, XLogP of 5.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 4156958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).