1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]-N,N-dimethylpiperidine-4-carboxamide

C21H31N5OS — CID 78829429

IUPAC1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCC1CCc2c(sc3nc(CCN4CCC(C(=O)N(C)C)CC4)nc(N)c23)C1
InChIInChI=1S/C21H31N5OS/c1-13-4-5-15-16(12-13)28-20-18(15)19(22)23-17(24-20)8-11-26-9-6-14(7-10-26)21(27)25(2)3/h13-14H,4-12H2,1-3H3,(H2,22,23,24)
InChIKeyIBPDPDPNHNIJQB-UHFFFAOYSA-N
MW401.58 g/mol
LogP2.74
Rot. Bonds4

About 1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]-N,N-dimethylpiperidine-4-carboxamide

1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 78829429) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID78829429
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Name1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCC1CCc2c(sc3nc(CCN4CCC(C(=O)N(C)C)CC4)nc(N)c23)C1
InChIInChI=1S/C21H31N5OS/c1-13-4-5-15-16(12-13)28-20-18(15)19(22)23-17(24-20)8-11-26-9-6-14(7-10-26)21(27)25(2)3/h13-14H,4-12H2,1-3H3,(H2,22,23,24)
InChIKeyIBPDPDPNHNIJQB-UHFFFAOYSA-N
XLogP2.74
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 78828101
2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 78831742
2-[4-[2-[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 30734373
2-[4-[2-[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 30636430
4-[[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl-methylamino]methyl]-N-methylbenzamide
CID 78829479
2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 78829258
2-[(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 3213126
2-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-(azetidin-1-yl)ethanone
CID 38917336
(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 5-methylfuran-2-carboxylate
CID 17405879
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-ethylacetamide
CID 18080527
7-methyl-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3692218
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]-N,N-dimethylpiperidine-4-carboxamide (CID 78829429) is 1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]-N,N-dimethylpiperidine-4-carboxamide is CC1CCc2c(sc3nc(CCN4CCC(C(=O)N(C)C)CC4)nc(N)c23)C1.
What is the InChIKey of 1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is IBPDPDPNHNIJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-13-4-5-15-16(12-13)28-20-18(15)19(22)23-17(24-20)8-11-26-9-6-14(7-10-26)21(27)25(2)3/h13-14H,4-12H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]-N,N-dimethylpiperidine-4-carboxamide?
1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 401.58 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 78829429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).