[(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis(thiophen-3-ylmethyl)carbamate

C22H32N2O4S2 — CID 154354347

IUPAC[(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis(thiophen-3-ylmethyl)carbamate
SMILESCC(C)(C)CCCC[C@@H](COC(=O)N(Cc1ccsc1)Cc1ccsc1)OC(N)=O
InChIInChI=1S/C22H32N2O4S2/c1-22(2,3)9-5-4-6-19(28-20(23)25)14-27-21(26)24(12-17-7-10-29-15-17)13-18-8-11-30-16-18/h7-8,10-11,15-16,19H,4-6,9,12-14H2,1-3H3,(H2,23,25)/t19-/m0/s1
InChIKeyAOOTWIOLQVLGNN-IBGZPJMESA-N
MW452.64 g/mol
LogP6.02
Rot. Bonds11

About [(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis(thiophen-3-ylmethyl)carbamate

[(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis(thiophen-3-ylmethyl)carbamate (PubChem CID 154354347) has the molecular formula C22H32N2O4S2 and a molecular weight of 452.64 g/mol. Its IUPAC name is [(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis(thiophen-3-ylmethyl)carbamate.

Molecular Properties

Compound Name[(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis(thiophen-3-ylmethyl)carbamate
PubChem CID154354347
Molecular FormulaC22H32N2O4S2
Molecular Weight452.64 g/mol
Exact Mass452.18
IUPAC Name[(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis(thiophen-3-ylmethyl)carbamate
SMILESCC(C)(C)CCCC[C@@H](COC(=O)N(Cc1ccsc1)Cc1ccsc1)OC(N)=O
InChIInChI=1S/C22H32N2O4S2/c1-22(2,3)9-5-4-6-19(28-20(23)25)14-27-21(26)24(12-17-7-10-29-15-17)13-18-8-11-30-16-18/h7-8,10-11,15-16,19H,4-6,9,12-14H2,1-3H3,(H2,23,25)/t19-/m0/s1
InChIKeyAOOTWIOLQVLGNN-IBGZPJMESA-N
XLogP6.02
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis(thiophen-3-ylmethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6,6-dimethylheptyl)thiophene
CID 174801737
methyl 3-[ethoxycarbonyl(thiophen-3-ylmethyl)amino]propanoate
CID 58293749
azane;3-(6,6-dimethylheptyl)thiophene
CID 174801736
benzyl N-[6-[bis(thiophen-3-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 146235954
N,2,2-trimethyl-N-(thiophen-3-ylmethyl)propanamide
CID 39966816
2-amino-N,2-dimethyl-N-(thiophen-3-ylmethyl)butanamide
CID 79797348
2-(tert-butylamino)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 112723558
(2S)-2-amino-N-butyl-N-(thiophen-3-ylmethyl)propanamide
CID 46984908
2,2,2-trifluoro-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 62733557
N-tert-butyl-N-(thiophen-3-ylmethyl)carbamoyl chloride
CID 165496181
3-amino-2-methoxy-N-methyl-N-(thiophen-3-ylmethyl)propanamide
CID 106111308
4,4-dimethyl-1-[methyl(thiophen-3-ylmethyl)amino]pentan-3-ol
CID 62624282

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis(thiophen-3-ylmethyl)carbamate?
The IUPAC name of [(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis(thiophen-3-ylmethyl)carbamate (CID 154354347) is [(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis(thiophen-3-ylmethyl)carbamate.
What is the SMILES notation for [(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis(thiophen-3-ylmethyl)carbamate?
The canonical SMILES for [(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis(thiophen-3-ylmethyl)carbamate is CC(C)(C)CCCC[C@@H](COC(=O)N(Cc1ccsc1)Cc1ccsc1)OC(N)=O.
What is the InChIKey of [(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis(thiophen-3-ylmethyl)carbamate?
The InChIKey is AOOTWIOLQVLGNN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H32N2O4S2/c1-22(2,3)9-5-4-6-19(28-20(23)25)14-27-21(26)24(12-17-7-10-29-15-17)13-18-8-11-30-16-18/h7-8,10-11,15-16,19H,4-6,9,12-14H2,1-3H3,(H2,23,25)/t19-/m0/s1.
What are the key properties of [(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis(thiophen-3-ylmethyl)carbamate?
[(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis(thiophen-3-ylmethyl)carbamate has a molecular weight of 452.64 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis(thiophen-3-ylmethyl)carbamate is sourced from PubChem (CID 154354347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).