N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C24H27N5O3S2 — CID 90014627

IUPACN-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCCCN(CCOC)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C24H27N5O3S2/c1-3-8-29(9-10-32-2)23(30)14-4-6-16-18(11-14)33-22-20(16)21(25-13-26-22)27-15-5-7-17-19(12-15)34-24(31)28-17/h5,7,12-14H,3-4,6,8-11H2,1-2H3,(H,28,31)(H,25,26,27)
InChIKeyQVOMWLVJRCTFSK-UHFFFAOYSA-N
MW497.65 g/mol
LogP4.33
Rot. Bonds8

About N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 90014627) has the molecular formula C24H27N5O3S2 and a molecular weight of 497.65 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID90014627
Molecular FormulaC24H27N5O3S2
Molecular Weight497.65 g/mol
Exact Mass497.16
IUPAC NameN-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCCCN(CCOC)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C24H27N5O3S2/c1-3-8-29(9-10-32-2)23(30)14-4-6-16-18(11-14)33-22-20(16)21(25-13-26-22)27-15-5-7-17-19(12-15)34-24(31)28-17/h5,7,12-14H,3-4,6,8-11H2,1-2H3,(H,28,31)(H,25,26,27)
InChIKeyQVOMWLVJRCTFSK-UHFFFAOYSA-N
XLogP4.33
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide 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-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 90014627) is N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CCCN(CCOC)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1.
What is the InChIKey of N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is QVOMWLVJRCTFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S2/c1-3-8-29(9-10-32-2)23(30)14-4-6-16-18(11-14)33-22-20(16)21(25-13-26-22)27-15-5-7-17-19(12-15)34-24(31)28-17/h5,7,12-14H,3-4,6,8-11H2,1-2H3,(H,28,31)(H,25,26,27).
What are the key properties of N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 497.65 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90014627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).