4-[[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole

C12H16N4S — CID 99825630

IUPAC4-[[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
SMILESc1cn(C[C@H]2CCCN2Cc2cscn2)cn1
InChIInChI=1S/C12H16N4S/c1-2-12(7-15-5-3-13-9-15)16(4-1)6-11-8-17-10-14-11/h3,5,8-10,12H,1-2,4,6-7H2/t12-/m1/s1
InChIKeyWQYWCXMFVVVZIN-GFCCVEGCSA-N
MW248.35 g/mol
LogP2.00
Rot. Bonds4

About 4-[[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole

4-[[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole (PubChem CID 99825630) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-[[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
PubChem CID99825630
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name4-[[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
SMILESc1cn(C[C@H]2CCCN2Cc2cscn2)cn1
InChIInChI=1S/C12H16N4S/c1-2-12(7-15-5-3-13-9-15)16(4-1)6-11-8-17-10-14-11/h3,5,8-10,12H,1-2,4,6-7H2/t12-/m1/s1
InChIKeyWQYWCXMFVVVZIN-GFCCVEGCSA-N
XLogP2.00
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methyl-2-[2-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1,3-thiazole
CID 56778657
1-(3-methyl-2-buten-1-yl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
CID 70734501
1-(1-pyrrolidinylcarbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
CID 70750908
2-Methyl-4-[[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole
CID 118746156
3-(1-isopropyl-1H-imidazol-2-yl)-1-(1,3-thiazol-4-ylmethyl)piperidine
CID 72847349
2-(1-Ethoxyethyl)-4-[[2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 75398024
N-methyl-4-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)-1,3-thiazol-2-amine
CID 91829447
(2S)-4-(2-methylimidazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine
CID 95206783
(2S)-1-(2-ethylimidazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)propan-2-amine
CID 125440368
(2S)-1-(2-ethylimidazol-1-yl)-N-[(2-propyl-1,3-thiazol-4-yl)methyl]propan-2-amine
CID 125441890
N-[1-(1-methylimidazol-2-yl)ethyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 132326817
(2S)-1-(2-ethylimidazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-2-amine
CID 164633880

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole (CID 99825630) is 4-[[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole is c1cn(C[C@H]2CCCN2Cc2cscn2)cn1.
What is the InChIKey of 4-[[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is WQYWCXMFVVVZIN-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16N4S/c1-2-12(7-15-5-3-13-9-15)16(4-1)6-11-8-17-10-14-11/h3,5,8-10,12H,1-2,4,6-7H2/t12-/m1/s1.
What are the key properties of 4-[[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
4-[[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 248.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 99825630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).