N-butyl-5-[3-propan-2-yl-4-(prop-1-en-2-ylamino)thiolan-2-yl]pentanamide;ethane

C23H48N2OS — CID 143927444

IUPACN-butyl-5-[3-propan-2-yl-4-(prop-1-en-2-ylamino)thiolan-2-yl]pentanamide;ethane
SMILESC=C(C)NC1CSC(CCCCC(=O)NCCCC)C1C(C)C.CC.CC
InChIInChI=1S/C19H36N2OS.2C2H6/c1-6-7-12-20-18(22)11-9-8-10-17-19(14(2)3)16(13-23-17)21-15(4)5;2*1-2/h14,16-17,19,21H,4,6-13H2,1-3,5H3,(H,20,22);2*1-2H3
InChIKeyUMACXQJGDZTFGI-UHFFFAOYSA-N
MW400.72 g/mol
LogP6.39
Rot. Bonds11

About N-butyl-5-[3-propan-2-yl-4-(prop-1-en-2-ylamino)thiolan-2-yl]pentanamide;ethane

N-butyl-5-[3-propan-2-yl-4-(prop-1-en-2-ylamino)thiolan-2-yl]pentanamide;ethane (PubChem CID 143927444) has the molecular formula C23H48N2OS and a molecular weight of 400.72 g/mol. Its IUPAC name is N-butyl-5-[3-propan-2-yl-4-(prop-1-en-2-ylamino)thiolan-2-yl]pentanamide;ethane.

Molecular Properties

Compound NameN-butyl-5-[3-propan-2-yl-4-(prop-1-en-2-ylamino)thiolan-2-yl]pentanamide;ethane
PubChem CID143927444
Molecular FormulaC23H48N2OS
Molecular Weight400.72 g/mol
Exact Mass400.35
IUPAC NameN-butyl-5-[3-propan-2-yl-4-(prop-1-en-2-ylamino)thiolan-2-yl]pentanamide;ethane
SMILESC=C(C)NC1CSC(CCCCC(=O)NCCCC)C1C(C)C.CC.CC
InChIInChI=1S/C19H36N2OS.2C2H6/c1-6-7-12-20-18(22)11-9-8-10-17-19(14(2)3)16(13-23-17)21-15(4)5;2*1-2/h14,16-17,19,21H,4,6-13H2,1-3,5H3,(H,20,22);2*1-2H3
InChIKeyUMACXQJGDZTFGI-UHFFFAOYSA-N
XLogP6.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.72
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butyl-5-[3-propan-2-yl-4-(prop-1-en-2-ylamino)thiolan-2-yl]pentanamide;ethane with MolForge

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Related Compounds

N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
5-[(4S)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-pentylpentanamide
CID 143104149
N-octyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 85258617
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-hexylpentanamide
CID 10520289
6-amino-N-butylhexanamide
CID 14914743
7-amino-N-butylheptanamide
CID 24689519
N-butyl-12-oxotridecanamide
CID 158110868
N-butyl-7-oxooctanamide
CID 153419892
5-acetamido-N-butylpentanamide
CID 123729472
ethane;N-heptylhexadecanamide
CID 142440540
ethane;N-octylhexanamide
CID 177149935
N-butyl-7-methyloctanamide
CID 154028337

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[3-propan-2-yl-4-(prop-1-en-2-ylamino)thiolan-2-yl]pentanamide;ethane?
The IUPAC name of N-butyl-5-[3-propan-2-yl-4-(prop-1-en-2-ylamino)thiolan-2-yl]pentanamide;ethane (CID 143927444) is N-butyl-5-[3-propan-2-yl-4-(prop-1-en-2-ylamino)thiolan-2-yl]pentanamide;ethane.
What is the SMILES notation for N-butyl-5-[3-propan-2-yl-4-(prop-1-en-2-ylamino)thiolan-2-yl]pentanamide;ethane?
The canonical SMILES for N-butyl-5-[3-propan-2-yl-4-(prop-1-en-2-ylamino)thiolan-2-yl]pentanamide;ethane is C=C(C)NC1CSC(CCCCC(=O)NCCCC)C1C(C)C.CC.CC.
What is the InChIKey of N-butyl-5-[3-propan-2-yl-4-(prop-1-en-2-ylamino)thiolan-2-yl]pentanamide;ethane?
The InChIKey is UMACXQJGDZTFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2OS.2C2H6/c1-6-7-12-20-18(22)11-9-8-10-17-19(14(2)3)16(13-23-17)21-15(4)5;2*1-2/h14,16-17,19,21H,4,6-13H2,1-3,5H3,(H,20,22);2*1-2H3.
What are the key properties of N-butyl-5-[3-propan-2-yl-4-(prop-1-en-2-ylamino)thiolan-2-yl]pentanamide;ethane?
N-butyl-5-[3-propan-2-yl-4-(prop-1-en-2-ylamino)thiolan-2-yl]pentanamide;ethane has a molecular weight of 400.72 g/mol, XLogP of 6.39, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[3-propan-2-yl-4-(prop-1-en-2-ylamino)thiolan-2-yl]pentanamide;ethane is sourced from PubChem (CID 143927444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).