N-[3-(1,3-benzothiazol-2-yl)-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]-3-(butan-2-ylamino)propanamide

C25H35N4OS2+ — CID 134587510

IUPACN-[3-(1,3-benzothiazol-2-yl)-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]-3-(butan-2-ylamino)propanamide
SMILESCCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC[N+](C)(C(C)C)C2
InChIInChI=1S/C25H34N4OS2/c1-6-17(4)26-13-11-22(30)28-25-23(24-27-19-9-7-8-10-20(19)31-24)18-12-14-29(5,16(2)3)15-21(18)32-25/h7-10,16-17,26H,6,11-15H2,1-5H3/p+1
InChIKeyYUJQPTMYSRETHW-UHFFFAOYSA-O
MW471.72 g/mol
LogP5.65
Rot. Bonds8

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

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]-3-(butan-2-ylamino)propanamide (PubChem CID 134587510) has the molecular formula C25H35N4OS2+ and a molecular weight of 471.72 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]-3-(butan-2-ylamino)propanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]-3-(butan-2-ylamino)propanamide
PubChem CID134587510
Molecular FormulaC25H35N4OS2+
Molecular Weight471.72 g/mol
Exact Mass471.22
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]-3-(butan-2-ylamino)propanamide
SMILESCCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC[N+](C)(C(C)C)C2
InChIInChI=1S/C25H34N4OS2/c1-6-17(4)26-13-11-22(30)28-25-23(24-27-19-9-7-8-10-20(19)31-24)18-12-14-29(5,16(2)3)15-21(18)32-25/h7-10,16-17,26H,6,11-15H2,1-5H3/p+1
InChIKeyYUJQPTMYSRETHW-UHFFFAOYSA-O
XLogP5.65
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.72
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]-3-(butan-2-ylamino)propanamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]-3-(butan-2-ylamino)propanamide (CID 134587510) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]-3-(butan-2-ylamino)propanamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]-3-(butan-2-ylamino)propanamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]-3-(butan-2-ylamino)propanamide is CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC[N+](C)(C(C)C)C2.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]-3-(butan-2-ylamino)propanamide?
The InChIKey is YUJQPTMYSRETHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H34N4OS2/c1-6-17(4)26-13-11-22(30)28-25-23(24-27-19-9-7-8-10-20(19)31-24)18-12-14-29(5,16(2)3)15-21(18)32-25/h7-10,16-17,26H,6,11-15H2,1-5H3/p+1.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]-3-(butan-2-ylamino)propanamide?
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]-3-(butan-2-ylamino)propanamide has a molecular weight of 471.72 g/mol, XLogP of 5.65, 8 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)-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]-3-(butan-2-ylamino)propanamide is sourced from PubChem (CID 134587510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).