N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide

C21H27N5O2S — CID 167822715

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESC#CCCC1(CCNC(=O)c2sc(C3CCN(C(=O)C4CC4)CC3)nc2C)N=N1
InChIInChI=1S/C21H27N5O2S/c1-3-4-9-21(24-25-21)10-11-22-18(27)17-14(2)23-19(29-17)15-7-12-26(13-8-15)20(28)16-5-6-16/h1,15-16H,4-13H2,2H3,(H,22,27)
InChIKeyMGTJZLMVOCENHB-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.26
Rot. Bonds8

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 167822715) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID167822715
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESC#CCCC1(CCNC(=O)c2sc(C3CCN(C(=O)C4CC4)CC3)nc2C)N=N1
InChIInChI=1S/C21H27N5O2S/c1-3-4-9-21(24-25-21)10-11-22-18(27)17-14(2)23-19(29-17)15-7-12-26(13-8-15)20(28)16-5-6-16/h1,15-16H,4-13H2,2H3,(H,22,27)
InChIKeyMGTJZLMVOCENHB-UHFFFAOYSA-N
XLogP3.26
TPSA87.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39403538
N-butyl-2-cyclopropyl-4-methyl-1,3-thiazole-5-carboxamide
CID 110694293
2-cyclopentyl-4-methyl-N-[2-(methylamino)ethyl]-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119503859
2-cyclopentyl-4-methyl-N-(2-piperazin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 119448744
2-cyclopentyl-4-methyl-N-[3-(methylamino)propyl]-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119433713
7-[(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid
CID 119227413
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 167857088
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide
CID 166416704
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 167894608
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methoxyethyl)-1,3-thiazole-5-carboxamide
CID 166416559
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 166416469
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]propanamide
CID 167894612

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 167822715) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide is C#CCCC1(CCNC(=O)c2sc(C3CCN(C(=O)C4CC4)CC3)nc2C)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is MGTJZLMVOCENHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-3-4-9-21(24-25-21)10-11-22-18(27)17-14(2)23-19(29-17)15-7-12-26(13-8-15)20(28)16-5-6-16/h1,15-16H,4-13H2,2H3,(H,22,27).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 167822715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).