N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-[(1-methylcyclopentyl)amino]-1,3-thiazol-4-yl]acetamide

C18H25N5OS — CID 166416726

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-[(1-methylcyclopentyl)amino]-1,3-thiazol-4-yl]acetamide
SMILESC#CCCC1(CCNC(=O)Cc2csc(NC3(C)CCCC3)n2)N=N1
InChIInChI=1S/C18H25N5OS/c1-3-4-9-18(22-23-18)10-11-19-15(24)12-14-13-25-16(20-14)21-17(2)7-5-6-8-17/h1,13H,4-12H2,2H3,(H,19,24)(H,20,21)
InChIKeyFCDIQYUXPJHFHO-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.51
Rot. Bonds9

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-[(1-methylcyclopentyl)amino]-1,3-thiazol-4-yl]acetamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-[(1-methylcyclopentyl)amino]-1,3-thiazol-4-yl]acetamide (PubChem CID 166416726) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-[(1-methylcyclopentyl)amino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-[(1-methylcyclopentyl)amino]-1,3-thiazol-4-yl]acetamide
PubChem CID166416726
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-[(1-methylcyclopentyl)amino]-1,3-thiazol-4-yl]acetamide
SMILESC#CCCC1(CCNC(=O)Cc2csc(NC3(C)CCCC3)n2)N=N1
InChIInChI=1S/C18H25N5OS/c1-3-4-9-18(22-23-18)10-11-19-15(24)12-14-13-25-16(20-14)21-17(2)7-5-6-8-17/h1,13H,4-12H2,2H3,(H,19,24)(H,20,21)
InChIKeyFCDIQYUXPJHFHO-UHFFFAOYSA-N
XLogP3.51
TPSA78.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(oxolan-2-ylmethyl)-1,3-thiazol-4-yl]acetamide
CID 166430032
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]acetamide
CID 146149820
methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate
CID 166417899
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 167857088
methyl 2-[2-[(3-methyloxan-3-yl)amino]-1,3-thiazol-4-yl]acetate
CID 114114668
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 167847486
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2H-triazol-4-ylmethyl)cyclobutane-1-carboxamide
CID 167784530
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide
CID 167910678
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 167899796
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide
CID 166409963
2-(2-tert-butyl-1,3-thiazol-4-yl)-N-[(1-hydroxycyclohexyl)methyl]acetamide
CID 111446010
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl)acetamide
CID 166429686

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-[(1-methylcyclopentyl)amino]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-[(1-methylcyclopentyl)amino]-1,3-thiazol-4-yl]acetamide (CID 166416726) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-[(1-methylcyclopentyl)amino]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-[(1-methylcyclopentyl)amino]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-[(1-methylcyclopentyl)amino]-1,3-thiazol-4-yl]acetamide is C#CCCC1(CCNC(=O)Cc2csc(NC3(C)CCCC3)n2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-[(1-methylcyclopentyl)amino]-1,3-thiazol-4-yl]acetamide?
The InChIKey is FCDIQYUXPJHFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-3-4-9-18(22-23-18)10-11-19-15(24)12-14-13-25-16(20-14)21-17(2)7-5-6-8-17/h1,13H,4-12H2,2H3,(H,19,24)(H,20,21).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-[(1-methylcyclopentyl)amino]-1,3-thiazol-4-yl]acetamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-[(1-methylcyclopentyl)amino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 359.50 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 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-[2-[(1-methylcyclopentyl)amino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 166416726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).