N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclohexanecarboxamide

C24H29N3OS2 — CID 4275874

IUPACN-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclohexanecarboxamide
SMILESCC(C)N1CCc2c(sc(NC(=O)C3CCCCC3)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C24H29N3OS2/c1-15(2)27-13-12-17-20(14-27)30-24(26-22(28)16-8-4-3-5-9-16)21(17)23-25-18-10-6-7-11-19(18)29-23/h6-7,10-11,15-16H,3-5,8-9,12-14H2,1-2H3,(H,26,28)
InChIKeyCSWIFIAYQBCLTD-UHFFFAOYSA-N
MW439.65 g/mol
LogP6.31
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclohexanecarboxamide

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclohexanecarboxamide (PubChem CID 4275874) has the molecular formula C24H29N3OS2 and a molecular weight of 439.65 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclohexanecarboxamide
PubChem CID4275874
Molecular FormulaC24H29N3OS2
Molecular Weight439.65 g/mol
Exact Mass439.18
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclohexanecarboxamide
SMILESCC(C)N1CCc2c(sc(NC(=O)C3CCCCC3)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C24H29N3OS2/c1-15(2)27-13-12-17-20(14-27)30-24(26-22(28)16-8-4-3-5-9-16)21(17)23-25-18-10-6-7-11-19(18)29-23/h6-7,10-11,15-16H,3-5,8-9,12-14H2,1-2H3,(H,26,28)
InChIKeyCSWIFIAYQBCLTD-UHFFFAOYSA-N
XLogP6.31
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.65
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclohexanecarboxamide (CID 4275874) is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclohexanecarboxamide is CC(C)N1CCc2c(sc(NC(=O)C3CCCCC3)c2-c2nc3ccccc3s2)C1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclohexanecarboxamide?
The InChIKey is CSWIFIAYQBCLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS2/c1-15(2)27-13-12-17-20(14-27)30-24(26-22(28)16-8-4-3-5-9-16)21(17)23-25-18-10-6-7-11-19(18)29-23/h6-7,10-11,15-16H,3-5,8-9,12-14H2,1-2H3,(H,26,28).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclohexanecarboxamide?
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclohexanecarboxamide has a molecular weight of 439.65 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 4275874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).