N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide

C21H33NO3S — CID 18372931

IUPACN-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide
SMILESCCCCCCCCCCC#Cc1ccc(C(O)C(CO)NC(C)=O)s1
InChIInChI=1S/C21H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15-20(26-18)21(25)19(16-23)22-17(2)24/h14-15,19,21,23,25H,3-11,16H2,1-2H3,(H,22,24)
InChIKeyJPCVQJQADHMJLG-UHFFFAOYSA-N
MW379.57 g/mol
LogP4.16
Rot. Bonds12

About N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide

N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide (PubChem CID 18372931) has the molecular formula C21H33NO3S and a molecular weight of 379.57 g/mol. Its IUPAC name is N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide
PubChem CID18372931
Molecular FormulaC21H33NO3S
Molecular Weight379.57 g/mol
Exact Mass379.22
IUPAC NameN-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide
SMILESCCCCCCCCCCC#Cc1ccc(C(O)C(CO)NC(C)=O)s1
InChIInChI=1S/C21H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15-20(26-18)21(25)19(16-23)22-17(2)24/h14-15,19,21,23,25H,3-11,16H2,1-2H3,(H,22,24)
InChIKeyJPCVQJQADHMJLG-UHFFFAOYSA-N
XLogP4.16
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea
CID 67741925
ethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate
CID 15342122
N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide
CID 18373000
tert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid
CID 18372965
2-pent-1-ynyl-5-propan-2-ylthiophene
CID 129208121
5-undec-1-ynylthiophene-2-carbaldehyde
CID 18373132
N-(1,3-dihydroxypentadecan-2-yl)acetamide
CID 54071291
N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]acetamide
CID 21309749
tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]carbamate
CID 19424755
1-(dimethylamino)-1-(5-dodec-1-ynylthiophen-2-yl)propane-1,3-diol
CID 19424748
2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid
CID 70163083
N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide
CID 171461966

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide?
The IUPAC name of N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide (CID 18372931) is N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide.
What is the SMILES notation for N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide?
The canonical SMILES for N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide is CCCCCCCCCCC#Cc1ccc(C(O)C(CO)NC(C)=O)s1.
What is the InChIKey of N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide?
The InChIKey is JPCVQJQADHMJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15-20(26-18)21(25)19(16-23)22-17(2)24/h14-15,19,21,23,25H,3-11,16H2,1-2H3,(H,22,24).
What are the key properties of N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide?
N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide has a molecular weight of 379.57 g/mol, XLogP of 4.16, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide is sourced from PubChem (CID 18372931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).