1-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one

C19H26N4OS — CID 133285551

IUPAC1-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one
SMILESCC(Nc1ncnc2sc3c(c12)CCCC3)C(=O)N1CCCCC1C
InChIInChI=1S/C19H26N4OS/c1-12-7-5-6-10-23(12)19(24)13(2)22-17-16-14-8-3-4-9-15(14)25-18(16)21-11-20-17/h11-13H,3-10H2,1-2H3,(H,20,21,22)
InChIKeyVZYVUQRHICPHJI-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.77
Rot. Bonds3

About 1-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one

1-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one (PubChem CID 133285551) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one.

Molecular Properties

Compound Name1-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one
PubChem CID133285551
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name1-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one
SMILESCC(Nc1ncnc2sc3c(c12)CCCC3)C(=O)N1CCCCC1C
InChIInChI=1S/C19H26N4OS/c1-12-7-5-6-10-23(12)19(24)13(2)22-17-16-14-8-3-4-9-15(14)25-18(16)21-11-20-17/h11-13H,3-10H2,1-2H3,(H,20,21,22)
InChIKeyVZYVUQRHICPHJI-UHFFFAOYSA-N
XLogP3.77
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
CID 919487
(2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 930203
3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 3757637
(2S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 705338
3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6938199
(2R)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 7174350
3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 51274481
N-[4-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 43056682
2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide
CID 17425511
(2S)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate
CID 7174345
4-methyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
CID 22182386
(2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate
CID 2176926

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one?
The IUPAC name of 1-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one (CID 133285551) is 1-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one.
What is the SMILES notation for 1-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one?
The canonical SMILES for 1-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one is CC(Nc1ncnc2sc3c(c12)CCCC3)C(=O)N1CCCCC1C.
What is the InChIKey of 1-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one?
The InChIKey is VZYVUQRHICPHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-12-7-5-6-10-23(12)19(24)13(2)22-17-16-14-8-3-4-9-15(14)25-18(16)21-11-20-17/h11-13H,3-10H2,1-2H3,(H,20,21,22).
What are the key properties of 1-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one?
1-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one has a molecular weight of 358.51 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one is sourced from PubChem (CID 133285551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).