N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide

C25H30N4O2S2 — CID 155148089

IUPACN-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C4=CCOCC4)ccc3s1)CCNC2
InChIInChI=1S/C25H30N4O2S2/c1-15(2)27-10-6-22(30)29-25-23(18-5-9-26-14-21(18)33-25)24-28-19-13-17(3-4-20(19)32-24)16-7-11-31-12-8-16/h3-4,7,13,15,26-27H,5-6,8-12,14H2,1-2H3,(H,29,30)
InChIKeyXKQQSTGTDBUKTK-UHFFFAOYSA-N
MW482.68 g/mol
LogP4.80
Rot. Bonds7

About N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide

N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide (PubChem CID 155148089) has the molecular formula C25H30N4O2S2 and a molecular weight of 482.68 g/mol. Its IUPAC name is N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide.

Molecular Properties

Compound NameN-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
PubChem CID155148089
Molecular FormulaC25H30N4O2S2
Molecular Weight482.68 g/mol
Exact Mass482.18
IUPAC NameN-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C4=CCOCC4)ccc3s1)CCNC2
InChIInChI=1S/C25H30N4O2S2/c1-15(2)27-10-6-22(30)29-25-23(18-5-9-26-14-21(18)33-25)24-28-19-13-17(3-4-20(19)32-24)16-7-11-31-12-8-16/h3-4,7,13,15,26-27H,5-6,8-12,14H2,1-2H3,(H,29,30)
InChIKeyXKQQSTGTDBUKTK-UHFFFAOYSA-N
XLogP4.80
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.68
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide?
The IUPAC name of N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide (CID 155148089) is N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide.
What is the SMILES notation for N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide?
The canonical SMILES for N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide is CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C4=CCOCC4)ccc3s1)CCNC2.
What is the InChIKey of N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide?
The InChIKey is XKQQSTGTDBUKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S2/c1-15(2)27-10-6-22(30)29-25-23(18-5-9-26-14-21(18)33-25)24-28-19-13-17(3-4-20(19)32-24)16-7-11-31-12-8-16/h3-4,7,13,15,26-27H,5-6,8-12,14H2,1-2H3,(H,29,30).
What are the key properties of N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide?
N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide has a molecular weight of 482.68 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide is sourced from PubChem (CID 155148089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).