N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide

C23H27N3O4S — CID 42427343

IUPACN-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C23H27N3O4S/c1-15(2)30-17-11-9-16(10-12-17)21(27)26-23(31)25-20-8-4-3-7-19(20)22(28)24-14-18-6-5-13-29-18/h3-4,7-12,15,18H,5-6,13-14H2,1-2H3,(H,24,28)(H2,25,26,27,31)/t18-/m0/s1
InChIKeyBWCJLZMKBVTISN-SFHVURJKSA-N
MW441.55 g/mol
LogP3.51
Rot. Bonds7

About N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide

N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide (PubChem CID 42427343) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
PubChem CID42427343
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C23H27N3O4S/c1-15(2)30-17-11-9-16(10-12-17)21(27)26-23(31)25-20-8-4-3-7-19(20)22(28)24-14-18-6-5-13-29-18/h3-4,7-12,15,18H,5-6,13-14H2,1-2H3,(H,24,28)(H2,25,26,27,31)/t18-/m0/s1
InChIKeyBWCJLZMKBVTISN-SFHVURJKSA-N
XLogP3.51
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(oxolan-2-ylmethyl)-3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17202673
2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935508
2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4957114
2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 30753760
N-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948794
N-(oxolan-2-ylmethyl)-2-[(2-phenylacetyl)carbamothioylamino]benzamide
CID 4935553
2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415608
N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17202715
2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 1327370
2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 40746933
4-methoxy-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 806255
2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid
CID 154795586

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide (CID 42427343) is N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide is CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is BWCJLZMKBVTISN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-15(2)30-17-11-9-16(10-12-17)21(27)26-23(31)25-20-8-4-3-7-19(20)22(28)24-14-18-6-5-13-29-18/h3-4,7-12,15,18H,5-6,13-14H2,1-2H3,(H,24,28)(H2,25,26,27,31)/t18-/m0/s1.
What are the key properties of N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide?
N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 441.55 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 42427343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).