N-[6-[[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]-1,3,4-thiadiazol-2-amine

C17H22N8S — CID 124980742

IUPACN-[6-[[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]-1,3,4-thiadiazol-2-amine
SMILESCn1cncc1CN1CCC[C@@H](Cc2cc(Nc3nncs3)ncn2)C1
InChIInChI=1S/C17H22N8S/c1-24-11-18-7-15(24)9-25-4-2-3-13(8-25)5-14-6-16(20-10-19-14)22-17-23-21-12-26-17/h6-7,10-13H,2-5,8-9H2,1H3,(H,19,20,22,23)/t13-/m0/s1
InChIKeyMLBGPZBEQSFFFK-ZDUSSCGKSA-N
MW370.49 g/mol
LogP2.26
Rot. Bonds6

About N-[6-[[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]-1,3,4-thiadiazol-2-amine

N-[6-[[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 124980742) has the molecular formula C17H22N8S and a molecular weight of 370.49 g/mol. Its IUPAC name is N-[6-[[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[6-[[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]-1,3,4-thiadiazol-2-amine
PubChem CID124980742
Molecular FormulaC17H22N8S
Molecular Weight370.49 g/mol
Exact Mass370.17
IUPAC NameN-[6-[[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]-1,3,4-thiadiazol-2-amine
SMILESCn1cncc1CN1CCC[C@@H](Cc2cc(Nc3nncs3)ncn2)C1
InChIInChI=1S/C17H22N8S/c1-24-11-18-7-15(24)9-25-4-2-3-13(8-25)5-14-6-16(20-10-19-14)22-17-23-21-12-26-17/h6-7,10-13H,2-5,8-9H2,1H3,(H,19,20,22,23)/t13-/m0/s1
InChIKeyMLBGPZBEQSFFFK-ZDUSSCGKSA-N
XLogP2.26
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[6-[[(3S)-1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]-1,3,4-thiadiazol-2-amine
CID 124965942
tert-butyl (3S)-3-[[6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidine-1-carboxylate
CID 95843275
2-[1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]ethanamine
CID 66119014
N-(2-methoxyethyl)-6-[[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]methyl]pyridazin-3-amine
CID 95847136
N-[6-[[(3S)-1-(oxan-4-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 125026206
3-methyl-N-[4-[(3R)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]-2-pyridinyl]pyridin-2-amine
CID 124950083
3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid
CID 97102083
N-[6-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 95821882
6-[[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl]-N-(3-methyl-2-pyridinyl)pyrimidin-4-amine
CID 124940637
tert-butyl (3R)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
CID 95843277
2-chloro-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 175655158
N-[6-[(1-benzylpiperidin-3-yl)methyl]-2-methylpyrimidin-4-yl]-5-methyl-1,3-thiazol-2-amine
CID 175659781

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[6-[[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]-1,3,4-thiadiazol-2-amine (CID 124980742) is N-[6-[[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[6-[[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[6-[[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]-1,3,4-thiadiazol-2-amine is Cn1cncc1CN1CCC[C@@H](Cc2cc(Nc3nncs3)ncn2)C1.
What is the InChIKey of N-[6-[[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is MLBGPZBEQSFFFK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N8S/c1-24-11-18-7-15(24)9-25-4-2-3-13(8-25)5-14-6-16(20-10-19-14)22-17-23-21-12-26-17/h6-7,10-13H,2-5,8-9H2,1H3,(H,19,20,22,23)/t13-/m0/s1.
What are the key properties of N-[6-[[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]-1,3,4-thiadiazol-2-amine?
N-[6-[[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 370.49 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]methyl]pyrimidin-4-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 124980742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).