2-[(1R)-1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one

C14H15N5O2S2 — CID 137024703

IUPAC2-[(1R)-1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@@H](C)Sc2nnc(NCc3ccco3)s2)n1
InChIInChI=1S/C14H15N5O2S2/c1-8-6-11(20)17-12(16-8)9(2)22-14-19-18-13(23-14)15-7-10-4-3-5-21-10/h3-6,9H,7H2,1-2H3,(H,15,18)(H,16,17,20)/t9-/m1/s1
InChIKeyNAULHDJFCNASSI-SECBINFHSA-N
MW349.44 g/mol
LogP2.99
Rot. Bonds6

About 2-[(1R)-1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one

2-[(1R)-1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 137024703) has the molecular formula C14H15N5O2S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-[(1R)-1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(1R)-1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID137024703
Molecular FormulaC14H15N5O2S2
Molecular Weight349.44 g/mol
Exact Mass349.07
IUPAC Name2-[(1R)-1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@@H](C)Sc2nnc(NCc3ccco3)s2)n1
InChIInChI=1S/C14H15N5O2S2/c1-8-6-11(20)17-12(16-8)9(2)22-14-19-18-13(23-14)15-7-10-4-3-5-21-10/h3-6,9H,7H2,1-2H3,(H,15,18)(H,16,17,20)/t9-/m1/s1
InChIKeyNAULHDJFCNASSI-SECBINFHSA-N
XLogP2.99
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-benzhydrylsulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 26027408
N-(furan-2-ylmethyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 51289574
(2R)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 9310432
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 78651007
(2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 9310380
(2S)-N-tert-butyl-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9310372
N-benzyl-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51280035
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 51236570
1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 17453898
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46529992
(2R)-N-(2-acetylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9310418
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 2473670

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(1R)-1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one (CID 137024703) is 2-[(1R)-1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(1R)-1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(1R)-1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c([C@@H](C)Sc2nnc(NCc3ccco3)s2)n1.
What is the InChIKey of 2-[(1R)-1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is NAULHDJFCNASSI-SECBINFHSA-N. The full InChI is InChI=1S/C14H15N5O2S2/c1-8-6-11(20)17-12(16-8)9(2)22-14-19-18-13(23-14)15-7-10-4-3-5-21-10/h3-6,9H,7H2,1-2H3,(H,15,18)(H,16,17,20)/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one?
2-[(1R)-1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 349.44 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137024703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).