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

C29H30N6O2S2 — CID 90014792

IUPACN-benzyl-N-[2-(dimethylamino)ethyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C29H30N6O2S2/c1-34(2)12-13-35(16-18-6-4-3-5-7-18)28(36)19-8-10-21-23(14-19)38-27-25(21)26(30-17-31-27)32-20-9-11-22-24(15-20)39-29(37)33-22/h3-7,9,11,15,17,19H,8,10,12-14,16H2,1-2H3,(H,33,37)(H,30,31,32)
InChIKeyIUEIPVSOAITKEY-UHFFFAOYSA-N
MW558.73 g/mol
LogP5.03
Rot. Bonds8

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

N-benzyl-N-[2-(dimethylamino)ethyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 90014792) has the molecular formula C29H30N6O2S2 and a molecular weight of 558.73 g/mol. Its IUPAC name is N-benzyl-N-[2-(dimethylamino)ethyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(dimethylamino)ethyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID90014792
Molecular FormulaC29H30N6O2S2
Molecular Weight558.73 g/mol
Exact Mass558.19
IUPAC NameN-benzyl-N-[2-(dimethylamino)ethyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C29H30N6O2S2/c1-34(2)12-13-35(16-18-6-4-3-5-7-18)28(36)19-8-10-21-23(14-19)38-27-25(21)26(30-17-31-27)32-20-9-11-22-24(15-20)39-29(37)33-22/h3-7,9,11,15,17,19H,8,10,12-14,16H2,1-2H3,(H,33,37)(H,30,31,32)
InChIKeyIUEIPVSOAITKEY-UHFFFAOYSA-N
XLogP5.03
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-benzyl-N-[2-(dimethylamino)ethyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(dimethylamino)ethyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-benzyl-N-[2-(dimethylamino)ethyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 90014792) is N-benzyl-N-[2-(dimethylamino)ethyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-benzyl-N-[2-(dimethylamino)ethyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-benzyl-N-[2-(dimethylamino)ethyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CN(C)CCN(Cc1ccccc1)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1.
What is the InChIKey of N-benzyl-N-[2-(dimethylamino)ethyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is IUEIPVSOAITKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2S2/c1-34(2)12-13-35(16-18-6-4-3-5-7-18)28(36)19-8-10-21-23(14-19)38-27-25(21)26(30-17-31-27)32-20-9-11-22-24(15-20)39-29(37)33-22/h3-7,9,11,15,17,19H,8,10,12-14,16H2,1-2H3,(H,33,37)(H,30,31,32).
What are the key properties of N-benzyl-N-[2-(dimethylamino)ethyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
N-benzyl-N-[2-(dimethylamino)ethyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 558.73 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(dimethylamino)ethyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90014792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).