(3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione

C14H16N4O2S — CID 638684

IUPAC(3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione
SMILESCc1ccc(C[C@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC2=O)s1
InChIInChI=1S/C14H16N4O2S/c1-8-2-3-10(21-8)5-12-14(20)17-11(13(19)18-12)4-9-6-15-7-16-9/h2-3,6-7,11-12H,4-5H2,1H3,(H,15,16)(H,17,20)(H,18,19)/t11-,12+/m0/s1
InChIKeyLNMOSITXHNZAEM-NWDGAFQWSA-N
MW304.38 g/mol
LogP0.55
Rot. Bonds4

About (3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione

(3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione (PubChem CID 638684) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is (3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione
PubChem CID638684
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name(3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione
SMILESCc1ccc(C[C@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC2=O)s1
InChIInChI=1S/C14H16N4O2S/c1-8-2-3-10(21-8)5-12-14(20)17-11(13(19)18-12)4-9-6-15-7-16-9/h2-3,6-7,11-12H,4-5H2,1H3,(H,15,16)(H,17,20)(H,18,19)/t11-,12+/m0/s1
InChIKeyLNMOSITXHNZAEM-NWDGAFQWSA-N
XLogP0.55
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione with MolForge

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Related Compounds

(S)-1-methyl-N-(7-oxo-1-(5-(thiophen-3-yl)-1H-imidazol-2-yl)octyl)piperidine-4-carboxamide
CID 44589673
N1-[3-(1H-Imidazol-4-yl)propyl]-N2-[3-(thiophen-2-yl)butanoyl] guanidine
CID 25149708
Ac-His-D-Phe-Arg-2Thi-NH2
CID 44369140
Ac-His-D-Phe-Arg-3Bal-NH2
CID 44369165
butanoyl-His-Phe-Arg-D-Ala(benzothiophen-3-yl)(benzothiophen-3-yl)-Gly-NH2
CID 44373317
Ac-Lys-Arg-His-Arg-DL-2Thi-Val-Leu-Arg-OH
CID 134151117
N-[2-(1H-imidazol-4-yl)ethyl]-2-(thiophen-2-yl)acetamide
CID 4053681
1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(5-methylthiophen-2-yl)pyridin-2-one
CID 10108006
hydrocinnamoyl-His-2Thi-NH2
CID 11604582
4-[(5-{1-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]thiomorpholine
CID 45226288
1-[2-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]morpholin-4-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 110117067
2-[2-(1H-imidazol-4-yl)ethyl]-8-[(5-methyl-2-thienyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70710163

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione?
The IUPAC name of (3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione (CID 638684) is (3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione is Cc1ccc(C[C@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC2=O)s1.
What is the InChIKey of (3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione?
The InChIKey is LNMOSITXHNZAEM-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-8-2-3-10(21-8)5-12-14(20)17-11(13(19)18-12)4-9-6-15-7-16-9/h2-3,6-7,11-12H,4-5H2,1H3,(H,15,16)(H,17,20)(H,18,19)/t11-,12+/m0/s1.
What are the key properties of (3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione?
(3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione has a molecular weight of 304.38 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 638684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).