2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)acetamide

C22H25N5OS — CID 71667336

IUPAC2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCN(c1nc(CC(=O)NCc2cccnc2)nc2sc3c(c12)CCCC3)C1CC1
InChIInChI=1S/C22H25N5OS/c1-27(15-8-9-15)21-20-16-6-2-3-7-17(16)29-22(20)26-18(25-21)11-19(28)24-13-14-5-4-10-23-12-14/h4-5,10,12,15H,2-3,6-9,11,13H2,1H3,(H,24,28)
InChIKeyLTGHACNNOQJYGH-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.42
Rot. Bonds6

About 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 71667336) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID71667336
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCN(c1nc(CC(=O)NCc2cccnc2)nc2sc3c(c12)CCCC3)C1CC1
InChIInChI=1S/C22H25N5OS/c1-27(15-8-9-15)21-20-16-6-2-3-7-17(16)29-22(20)26-18(25-21)11-19(28)24-13-14-5-4-10-23-12-14/h4-5,10,12,15H,2-3,6-9,11,13H2,1H3,(H,24,28)
InChIKeyLTGHACNNOQJYGH-UHFFFAOYSA-N
XLogP3.42
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3Z,5Z)-3-aminoocta-3,5-dienyl]-2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetamide
CID 130241645
[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl acetate
CID 118129690
2-amino-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 843554
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19114688
3-[methyl-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 122059528
2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1033202
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 90978973
N-benzyl-N-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]cyclopentanecarboxamide
CID 46046086
N-(pyridin-3-ylmethyl)-2-(2H-tetrazol-5-yl)acetamide
CID 110496431
N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34360937
N-(pyridin-3-ylmethyl)-2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3335708
4-[cyclohexyl(methyl)amino]-2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 42670444

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 71667336) is 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)acetamide is CN(c1nc(CC(=O)NCc2cccnc2)nc2sc3c(c12)CCCC3)C1CC1.
What is the InChIKey of 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is LTGHACNNOQJYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-27(15-8-9-15)21-20-16-6-2-3-7-17(16)29-22(20)26-18(25-21)11-19(28)24-13-14-5-4-10-23-12-14/h4-5,10,12,15H,2-3,6-9,11,13H2,1H3,(H,24,28).
What are the key properties of 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 407.54 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 71667336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).