N-(2-hydroxyoxolan-3-yl)-4-methyl-2-(phenylcarbamothioylamino)pentanamide

C17H25N3O3S — CID 23062313

IUPACN-(2-hydroxyoxolan-3-yl)-4-methyl-2-(phenylcarbamothioylamino)pentanamide
SMILESCC(C)CC(NC(=S)Nc1ccccc1)C(=O)NC1CCOC1O
InChIInChI=1S/C17H25N3O3S/c1-11(2)10-14(15(21)19-13-8-9-23-16(13)22)20-17(24)18-12-6-4-3-5-7-12/h3-7,11,13-14,16,22H,8-10H2,1-2H3,(H,19,21)(H2,18,20,24)
InChIKeyDFTOOBKXSNAAPW-UHFFFAOYSA-N
MW351.47 g/mol
LogP1.61
Rot. Bonds6

About N-(2-hydroxyoxolan-3-yl)-4-methyl-2-(phenylcarbamothioylamino)pentanamide

N-(2-hydroxyoxolan-3-yl)-4-methyl-2-(phenylcarbamothioylamino)pentanamide (PubChem CID 23062313) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is N-(2-hydroxyoxolan-3-yl)-4-methyl-2-(phenylcarbamothioylamino)pentanamide.

Molecular Properties

Compound NameN-(2-hydroxyoxolan-3-yl)-4-methyl-2-(phenylcarbamothioylamino)pentanamide
PubChem CID23062313
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC NameN-(2-hydroxyoxolan-3-yl)-4-methyl-2-(phenylcarbamothioylamino)pentanamide
SMILESCC(C)CC(NC(=S)Nc1ccccc1)C(=O)NC1CCOC1O
InChIInChI=1S/C17H25N3O3S/c1-11(2)10-14(15(21)19-13-8-9-23-16(13)22)20-17(24)18-12-6-4-3-5-7-12/h3-7,11,13-14,16,22H,8-10H2,1-2H3,(H,19,21)(H2,18,20,24)
InChIKeyDFTOOBKXSNAAPW-UHFFFAOYSA-N
XLogP1.61
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 54417217
N-[1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 67698271
N-[(3S)-2-hydroxyoxolan-3-yl]-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]pentanamide
CID 67699186
4-chloro-N-[1-[(2-hydroxyoxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 22444822
N-[1-[[(2S,3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-methylanilino)benzamide
CID 46892761
(2S)-2-(benzenesulfonamido)-N-[(3S)-2-hydroxyoxan-3-yl]-4-methylpentanamide
CID 139726517
N-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide
CID 24782625
cyclohexyl N-[1-[(2-hydroxyoxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 22444801
2-[(4-tert-butylphenyl)sulfonylamino]-N-[(3S)-2-hydroxyoxolan-3-yl]-4-methylpentanamide
CID 67698595
(2S)-N-[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[3-(10H-phenothiazin-2-yl)propanoylamino]pentanamide
CID 11421890
N-(2-hydroxyoxolan-3-yl)-4-methyl-2-[(3-nitrophenyl)sulfonylamino]pentanamide
CID 22444842
[(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate
CID 54054053

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyoxolan-3-yl)-4-methyl-2-(phenylcarbamothioylamino)pentanamide?
The IUPAC name of N-(2-hydroxyoxolan-3-yl)-4-methyl-2-(phenylcarbamothioylamino)pentanamide (CID 23062313) is N-(2-hydroxyoxolan-3-yl)-4-methyl-2-(phenylcarbamothioylamino)pentanamide.
What is the SMILES notation for N-(2-hydroxyoxolan-3-yl)-4-methyl-2-(phenylcarbamothioylamino)pentanamide?
The canonical SMILES for N-(2-hydroxyoxolan-3-yl)-4-methyl-2-(phenylcarbamothioylamino)pentanamide is CC(C)CC(NC(=S)Nc1ccccc1)C(=O)NC1CCOC1O.
What is the InChIKey of N-(2-hydroxyoxolan-3-yl)-4-methyl-2-(phenylcarbamothioylamino)pentanamide?
The InChIKey is DFTOOBKXSNAAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-11(2)10-14(15(21)19-13-8-9-23-16(13)22)20-17(24)18-12-6-4-3-5-7-12/h3-7,11,13-14,16,22H,8-10H2,1-2H3,(H,19,21)(H2,18,20,24).
What are the key properties of N-(2-hydroxyoxolan-3-yl)-4-methyl-2-(phenylcarbamothioylamino)pentanamide?
N-(2-hydroxyoxolan-3-yl)-4-methyl-2-(phenylcarbamothioylamino)pentanamide has a molecular weight of 351.47 g/mol, XLogP of 1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyoxolan-3-yl)-4-methyl-2-(phenylcarbamothioylamino)pentanamide is sourced from PubChem (CID 23062313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).