N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide

C24H25N5O4S2 — CID 58965406

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide
SMILESCOc1ccc2nc(NC(=O)CCCNC(=O)Cn3cnc4sc5c(c4c3=O)CCCC5)sc2c1
InChIInChI=1S/C24H25N5O4S2/c1-33-14-8-9-16-18(11-14)35-24(27-16)28-19(30)7-4-10-25-20(31)12-29-13-26-22-21(23(29)32)15-5-2-3-6-17(15)34-22/h8-9,11,13H,2-7,10,12H2,1H3,(H,25,31)(H,27,28,30)
InChIKeyZKPHMJAXPXACLF-UHFFFAOYSA-N
MW511.63 g/mol
LogP3.49
Rot. Bonds8

About N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide (PubChem CID 58965406) has the molecular formula C24H25N5O4S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide
PubChem CID58965406
Molecular FormulaC24H25N5O4S2
Molecular Weight511.63 g/mol
Exact Mass511.13
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide
SMILESCOc1ccc2nc(NC(=O)CCCNC(=O)Cn3cnc4sc5c(c4c3=O)CCCC5)sc2c1
InChIInChI=1S/C24H25N5O4S2/c1-33-14-8-9-16-18(11-14)35-24(27-16)28-19(30)7-4-10-25-20(31)12-29-13-26-22-21(23(29)32)15-5-2-3-6-17(15)34-22/h8-9,11,13H,2-7,10,12H2,1H3,(H,25,31)(H,27,28,30)
InChIKeyZKPHMJAXPXACLF-UHFFFAOYSA-N
XLogP3.49
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide (CID 58965406) is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide is COc1ccc2nc(NC(=O)CCCNC(=O)Cn3cnc4sc5c(c4c3=O)CCCC5)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide?
The InChIKey is ZKPHMJAXPXACLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S2/c1-33-14-8-9-16-18(11-14)35-24(27-16)28-19(30)7-4-10-25-20(31)12-29-13-26-22-21(23(29)32)15-5-2-3-6-17(15)34-22/h8-9,11,13H,2-7,10,12H2,1H3,(H,25,31)(H,27,28,30).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide has a molecular weight of 511.63 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide is sourced from PubChem (CID 58965406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).