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

C20H19N5O2S2 — CID 90014649

IUPACN,N-dimethyl-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)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C20H19N5O2S2/c1-25(2)19(26)10-3-5-12-14(7-10)28-18-16(12)17(21-9-22-18)23-11-4-6-13-15(8-11)29-20(27)24-13/h4,6,8-10H,3,5,7H2,1-2H3,(H,24,27)(H,21,22,23)
InChIKeyLUNJTSXGSOWIDG-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.53
Rot. Bonds3

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

N,N-dimethyl-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 90014649) has the molecular formula C20H19N5O2S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N,N-dimethyl-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,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID90014649
Molecular FormulaC20H19N5O2S2
Molecular Weight425.54 g/mol
Exact Mass425.10
IUPAC NameN,N-dimethyl-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)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C20H19N5O2S2/c1-25(2)19(26)10-3-5-12-14(7-10)28-18-16(12)17(21-9-22-18)23-11-4-6-13-15(8-11)29-20(27)24-13/h4,6,8-10H,3,5,7H2,1-2H3,(H,24,27)(H,21,22,23)
InChIKeyLUNJTSXGSOWIDG-UHFFFAOYSA-N
XLogP3.53
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 90014649) is N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-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)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1.
What is the InChIKey of N,N-dimethyl-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 LUNJTSXGSOWIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S2/c1-25(2)19(26)10-3-5-12-14(7-10)28-18-16(12)17(21-9-22-18)23-11-4-6-13-15(8-11)29-20(27)24-13/h4,6,8-10H,3,5,7H2,1-2H3,(H,24,27)(H,21,22,23).
What are the key properties of N,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
N,N-dimethyl-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 425.54 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-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 90014649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).