N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide

C21H24N4OS — CID 2456543

IUPACN,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide
SMILESCCN(CC)C(=O)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C21H24N4OS/c1-3-25(4-2)21(26)14-9-11-15(12-10-14)24-19-18-16-7-5-6-8-17(16)27-20(18)23-13-22-19/h9-13H,3-8H2,1-2H3,(H,22,23,24)
InChIKeyCHYWYGZHVWOSNO-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.80
Rot. Bonds5

About N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide

N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide (PubChem CID 2456543) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide
PubChem CID2456543
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC NameN,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide
SMILESCCN(CC)C(=O)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C21H24N4OS/c1-3-25(4-2)21(26)14-9-11-15(12-10-14)24-19-18-16-7-5-6-8-17(16)27-20(18)23-13-22-19/h9-13H,3-8H2,1-2H3,(H,22,23,24)
InChIKeyCHYWYGZHVWOSNO-UHFFFAOYSA-N
XLogP4.80
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide with MolForge

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Related Compounds

methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287
N,N-diethyl-4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzamide
CID 112783345
N-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 713708
N-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 951473
N-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133398081
1-butyl-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylurea
CID 21011549
N,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 9100994
N-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2566261
N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pyrazol-1-yl]acetamide
CID 133276060
N-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21009767
methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989
5-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol
CID 4842959

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide?
The IUPAC name of N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide (CID 2456543) is N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide.
What is the SMILES notation for N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide?
The canonical SMILES for N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide is CCN(CC)C(=O)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide?
The InChIKey is CHYWYGZHVWOSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-3-25(4-2)21(26)14-9-11-15(12-10-14)24-19-18-16-7-5-6-8-17(16)27-20(18)23-13-22-19/h9-13H,3-8H2,1-2H3,(H,22,23,24).
What are the key properties of N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide?
N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide has a molecular weight of 380.52 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide is sourced from PubChem (CID 2456543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).