2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

C14H17N5O2S2 — CID 135516070

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESCC(Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C14H17N5O2S2/c1-7(22-14-17-10(15)6-11(20)18-14)12(21)19-13-16-8-4-2-3-5-9(8)23-13/h6-7H,2-5H2,1H3,(H,16,19,21)(H3,15,17,18,20)
InChIKeyKIPTWBMEFOKZML-UHFFFAOYSA-N
MW351.46 g/mol
LogP1.81
Rot. Bonds4

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 135516070) has the molecular formula C14H17N5O2S2 and a molecular weight of 351.46 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
PubChem CID135516070
Molecular FormulaC14H17N5O2S2
Molecular Weight351.46 g/mol
Exact Mass351.08
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESCC(Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C14H17N5O2S2/c1-7(22-14-17-10(15)6-11(20)18-14)12(21)19-13-16-8-4-2-3-5-9(8)23-13/h6-7H,2-5H2,1H3,(H,16,19,21)(H3,15,17,18,20)
InChIKeyKIPTWBMEFOKZML-UHFFFAOYSA-N
XLogP1.81
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (CID 135516070) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is CC(Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is KIPTWBMEFOKZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S2/c1-7(22-14-17-10(15)6-11(20)18-14)12(21)19-13-16-8-4-2-3-5-9(8)23-13/h6-7H,2-5H2,1H3,(H,16,19,21)(H3,15,17,18,20).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 351.46 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 135516070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).