N,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide

C20H22N4OS — CID 9100994

IUPACN,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESC[C@@H]1CCc2c(sc3ncnc(Nc4ccc(C(=O)N(C)C)cc4)c23)C1
InChIInChI=1S/C20H22N4OS/c1-12-4-9-15-16(10-12)26-19-17(15)18(21-11-22-19)23-14-7-5-13(6-8-14)20(25)24(2)3/h5-8,11-12H,4,9-10H2,1-3H3,(H,21,22,23)/t12-/m1/s1
InChIKeySBYCGUQHRKJRNE-GFCCVEGCSA-N
MW366.49 g/mol
LogP4.26
Rot. Bonds3

About N,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide

N,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 9100994) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is N,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide
PubChem CID9100994
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC NameN,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESC[C@@H]1CCc2c(sc3ncnc(Nc4ccc(C(=O)N(C)C)cc4)c23)C1
InChIInChI=1S/C20H22N4OS/c1-12-4-9-15-16(10-12)26-19-17(15)18(21-11-22-19)23-14-7-5-13(6-8-14)20(25)24(2)3/h5-8,11-12H,4,9-10H2,1-3H3,(H,21,22,23)/t12-/m1/s1
InChIKeySBYCGUQHRKJRNE-GFCCVEGCSA-N
XLogP4.26
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide with MolForge

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Related Compounds

4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 4652798
(7S)-N-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 727499
2-methylpropyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 3621897
4-N,4-N-dimethyl-1-N-[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 703082
3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 1412534
(7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1190795
7-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 5063971
3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
CID 2792376
N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635802
4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N,N-dimethylbenzamide
CID 8934330
methyl 4-chloro-3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21011889
N-(4-hexoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21012205

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 9100994) is N,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide is C[C@@H]1CCc2c(sc3ncnc(Nc4ccc(C(=O)N(C)C)cc4)c23)C1.
What is the InChIKey of N,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is SBYCGUQHRKJRNE-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-12-4-9-15-16(10-12)26-19-17(15)18(21-11-22-19)23-14-7-5-13(6-8-14)20(25)24(2)3/h5-8,11-12H,4,9-10H2,1-3H3,(H,21,22,23)/t12-/m1/s1.
What are the key properties of N,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
N,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 366.49 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 9100994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).