N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-(thiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]cyclopropanecarboxamide

C16H22N6OS — CID 154786907

IUPACN-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-(thiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]cyclopropanecarboxamide
SMILESCn1cncc1[C@@H]1CN(Cc2cnns2)C[C@H]1CNC(=O)C1CC1
InChIInChI=1S/C16H22N6OS/c1-21-10-17-6-15(21)14-9-22(8-13-5-19-20-24-13)7-12(14)4-18-16(23)11-2-3-11/h5-6,10-12,14H,2-4,7-9H2,1H3,(H,18,23)/t12-,14-/m1/s1
InChIKeyYMPSSNIZFYYTEB-TZMCWYRMSA-N
MW346.46 g/mol
LogP1.01
Rot. Bonds6

About N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-(thiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]cyclopropanecarboxamide

N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-(thiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]cyclopropanecarboxamide (PubChem CID 154786907) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-(thiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-(thiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]cyclopropanecarboxamide
PubChem CID154786907
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC NameN-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-(thiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]cyclopropanecarboxamide
SMILESCn1cncc1[C@@H]1CN(Cc2cnns2)C[C@H]1CNC(=O)C1CC1
InChIInChI=1S/C16H22N6OS/c1-21-10-17-6-15(21)14-9-22(8-13-5-19-20-24-13)7-12(14)4-18-16(23)11-2-3-11/h5-6,10-12,14H,2-4,7-9H2,1H3,(H,18,23)/t12-,14-/m1/s1
InChIKeyYMPSSNIZFYYTEB-TZMCWYRMSA-N
XLogP1.01
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-[2-(4-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide
CID 167805629
2-(3-methylimidazol-4-yl)cyclopropane-1-carboxylic acid;hydrochloride
CID 122236347
N-[[(1R,3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide
CID 131697545
N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,2-oxazole-3-carboxamide
CID 128989664
trans-(1R,2R)-2-(3-methylimidazol-4-yl)-N-(2H-triazol-4-yl)cyclopropane-1-carboxamide
CID 167958471
N-[[(3S,7S,8aS)-7-acetamido-2-[(3-methylimidazol-4-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155555
(3R,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124510743
2-(3-methylimidazol-4-yl)cyclopropan-1-amine
CID 66119241
methyl 4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylate
CID 114486601
4,4-difluoro-N-[2-(3-methylimidazol-4-yl)ethyl]cyclohexane-1-carboxamide
CID 86798626
N-[[2-(3-methylimidazol-4-yl)cyclopropyl]methyl]propan-2-amine
CID 66116304
2-methyl-N-[[2-(3-methylimidazol-4-yl)cyclopropyl]methyl]propan-2-amine
CID 66116512

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-(thiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-(thiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]cyclopropanecarboxamide (CID 154786907) is N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-(thiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-(thiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-(thiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]cyclopropanecarboxamide is Cn1cncc1[C@@H]1CN(Cc2cnns2)C[C@H]1CNC(=O)C1CC1.
What is the InChIKey of N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-(thiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]cyclopropanecarboxamide?
The InChIKey is YMPSSNIZFYYTEB-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-21-10-17-6-15(21)14-9-22(8-13-5-19-20-24-13)7-12(14)4-18-16(23)11-2-3-11/h5-6,10-12,14H,2-4,7-9H2,1H3,(H,18,23)/t12-,14-/m1/s1.
What are the key properties of N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-(thiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]cyclopropanecarboxamide?
N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-(thiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]cyclopropanecarboxamide has a molecular weight of 346.46 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-(thiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 154786907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).