(7S)-N-cyclohexyl-N,7-dimethyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C23H35N4OS+ — CID 2111876

IUPAC(7S)-N-cyclohexyl-N,7-dimethyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC[C@H]1CCc2c(sc3nc(C[NH+]4CCOCC4)nc(N(C)C4CCCCC4)c23)C1
InChIInChI=1S/C23H34N4OS/c1-16-8-9-18-19(14-16)29-23-21(18)22(26(2)17-6-4-3-5-7-17)24-20(25-23)15-27-10-12-28-13-11-27/h16-17H,3-15H2,1-2H3/p+1/t16-/m0/s1
InChIKeyGVMZRAFOHNJUFV-INIZCTEOSA-O
MW415.63 g/mol
LogP3.00
Rot. Bonds4

About (7S)-N-cyclohexyl-N,7-dimethyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

(7S)-N-cyclohexyl-N,7-dimethyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 2111876) has the molecular formula C23H35N4OS+ and a molecular weight of 415.63 g/mol. Its IUPAC name is (7S)-N-cyclohexyl-N,7-dimethyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name(7S)-N-cyclohexyl-N,7-dimethyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID2111876
Molecular FormulaC23H35N4OS+
Molecular Weight415.63 g/mol
Exact Mass415.25
IUPAC Name(7S)-N-cyclohexyl-N,7-dimethyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC[C@H]1CCc2c(sc3nc(C[NH+]4CCOCC4)nc(N(C)C4CCCCC4)c23)C1
InChIInChI=1S/C23H34N4OS/c1-16-8-9-18-19(14-16)29-23-21(18)22(26(2)17-6-4-3-5-7-17)24-20(25-23)15-27-10-12-28-13-11-27/h16-17H,3-15H2,1-2H3/p+1/t16-/m0/s1
InChIKeyGVMZRAFOHNJUFV-INIZCTEOSA-O
XLogP3.00
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.63
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S)-N-cyclohexyl-N,7-dimethyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

(3S)-1-[(7R)-7-methyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 9283197
4-[[(7R)-4-(2,5-dimethylphenoxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 2686647
(7R)-7-methyl-2-(morpholin-4-ium-4-ylmethyl)-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9111864
4-[[(7S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 2650018
N-cyclohexyl-N,10-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 4226095
4-[[(7R)-4-dibenzofuran-2-yloxy-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 2442353
2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 42803144
N-cyclopropyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2442359
(2R,6R)-2,6-dimethyl-4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]morpholine
CID 9211284
N,N-dimethyl-2-[methyl-[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9109933
2-chloro-N-cyclohexyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82065570
4-[(12-pyrrolidin-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)methyl]morpholin-4-ium
CID 2686201

Frequently Asked Questions

What is the IUPAC name of (7S)-N-cyclohexyl-N,7-dimethyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of (7S)-N-cyclohexyl-N,7-dimethyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 2111876) is (7S)-N-cyclohexyl-N,7-dimethyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for (7S)-N-cyclohexyl-N,7-dimethyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for (7S)-N-cyclohexyl-N,7-dimethyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is C[C@H]1CCc2c(sc3nc(C[NH+]4CCOCC4)nc(N(C)C4CCCCC4)c23)C1.
What is the InChIKey of (7S)-N-cyclohexyl-N,7-dimethyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is GVMZRAFOHNJUFV-INIZCTEOSA-O. The full InChI is InChI=1S/C23H34N4OS/c1-16-8-9-18-19(14-16)29-23-21(18)22(26(2)17-6-4-3-5-7-17)24-20(25-23)15-27-10-12-28-13-11-27/h16-17H,3-15H2,1-2H3/p+1/t16-/m0/s1.
What are the key properties of (7S)-N-cyclohexyl-N,7-dimethyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
(7S)-N-cyclohexyl-N,7-dimethyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 415.63 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-cyclohexyl-N,7-dimethyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 2111876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).