trans-(1S,3S)-1-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine

C18H21N7OS — CID 154653828

IUPACtrans-(1S,3S)-1-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-c4nnc(C)o4)cn3)C2)nc1
InChIInChI=1S/C18H21N7OS/c1-11-24-25-17(26-11)12-3-6-16(19-8-12)22-13-4-5-14(7-13)23-18-20-9-15(27-2)10-21-18/h3,6,8-10,13-14H,4-5,7H2,1-2H3,(H,19,22)(H,20,21,23)/t13-,14-/m0/s1
InChIKeyWJYSFZFNIXMGAR-KBPBESRZSA-N
MW383.48 g/mol
LogP3.40
Rot. Bonds6

About trans-(1S,3S)-1-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine

trans-(1S,3S)-1-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine (PubChem CID 154653828) has the molecular formula C18H21N7OS and a molecular weight of 383.48 g/mol. Its IUPAC name is trans-(1S,3S)-1-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-1-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine
PubChem CID154653828
Molecular FormulaC18H21N7OS
Molecular Weight383.48 g/mol
Exact Mass383.15
IUPAC Nametrans-(1S,3S)-1-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-c4nnc(C)o4)cn3)C2)nc1
InChIInChI=1S/C18H21N7OS/c1-11-24-25-17(26-11)12-3-6-16(19-8-12)22-13-4-5-14(7-13)23-18-20-9-15(27-2)10-21-18/h3,6,8-10,13-14H,4-5,7H2,1-2H3,(H,19,22)(H,20,21,23)/t13-,14-/m0/s1
InChIKeyWJYSFZFNIXMGAR-KBPBESRZSA-N
XLogP3.40
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-1-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine (CID 154653828) is trans-(1S,3S)-1-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-1-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-1-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine is CSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-c4nnc(C)o4)cn3)C2)nc1.
What is the InChIKey of trans-(1S,3S)-1-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine?
The InChIKey is WJYSFZFNIXMGAR-KBPBESRZSA-N. The full InChI is InChI=1S/C18H21N7OS/c1-11-24-25-17(26-11)12-3-6-16(19-8-12)22-13-4-5-14(7-13)23-18-20-9-15(27-2)10-21-18/h3,6,8-10,13-14H,4-5,7H2,1-2H3,(H,19,22)(H,20,21,23)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,3S)-1-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine?
trans-(1S,3S)-1-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine has a molecular weight of 383.48 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-1-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine is sourced from PubChem (CID 154653828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).