2-butylsulfanyl-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide

C17H29N3O2S2 — CID 60546760

IUPAC2-butylsulfanyl-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESCCCCSC(C)C(=O)Nc1nc(CN2CC(C)OC(C)C2)cs1
InChIInChI=1S/C17H29N3O2S2/c1-5-6-7-23-14(4)16(21)19-17-18-15(11-24-17)10-20-8-12(2)22-13(3)9-20/h11-14H,5-10H2,1-4H3,(H,18,19,21)
InChIKeyBDRNPZNAOIJEQD-UHFFFAOYSA-N
MW371.57 g/mol
LogP3.61
Rot. Bonds8

About 2-butylsulfanyl-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide

2-butylsulfanyl-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 60546760) has the molecular formula C17H29N3O2S2 and a molecular weight of 371.57 g/mol. Its IUPAC name is 2-butylsulfanyl-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide
PubChem CID60546760
Molecular FormulaC17H29N3O2S2
Molecular Weight371.57 g/mol
Exact Mass371.17
IUPAC Name2-butylsulfanyl-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESCCCCSC(C)C(=O)Nc1nc(CN2CC(C)OC(C)C2)cs1
InChIInChI=1S/C17H29N3O2S2/c1-5-6-7-23-14(4)16(21)19-17-18-15(11-24-17)10-20-8-12(2)22-13(3)9-20/h11-14H,5-10H2,1-4H3,(H,18,19,21)
InChIKeyBDRNPZNAOIJEQD-UHFFFAOYSA-N
XLogP3.61
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide;dihydrochloride
CID 119840433
(2S)-2-amino-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methylpentanamide
CID 119840500
ethyl N-[1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55651859
N-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 30216768
4-amino-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pentanamide
CID 120564439
(2S)-N-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-2-phenoxypropanamide
CID 30197433
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 51324198
4-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide
CID 55507882
3-amino-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]butanamide;dihydrochloride
CID 119840487
4-amino-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]butanamide;dihydrochloride
CID 119840495
4-(difluoromethoxy)-N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]benzamide
CID 25487753
4-chloro-N-[(2R)-1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51672914

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-butylsulfanyl-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide (CID 60546760) is 2-butylsulfanyl-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-butylsulfanyl-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-butylsulfanyl-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide is CCCCSC(C)C(=O)Nc1nc(CN2CC(C)OC(C)C2)cs1.
What is the InChIKey of 2-butylsulfanyl-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is BDRNPZNAOIJEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S2/c1-5-6-7-23-14(4)16(21)19-17-18-15(11-24-17)10-20-8-12(2)22-13(3)9-20/h11-14H,5-10H2,1-4H3,(H,18,19,21).
What are the key properties of 2-butylsulfanyl-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide?
2-butylsulfanyl-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 371.57 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 60546760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).