tert-butyl N-[1-[(7-methoxy-1-benzothiophen-3-yl)sulfanyl]piperidin-4-yl]carbamate

C19H26N2O3S2 — CID 176668367

IUPACtert-butyl N-[1-[(7-methoxy-1-benzothiophen-3-yl)sulfanyl]piperidin-4-yl]carbamate
SMILESCOc1cccc2c(SN3CCC(NC(=O)OC(C)(C)C)CC3)csc12
InChIInChI=1S/C19H26N2O3S2/c1-19(2,3)24-18(22)20-13-8-10-21(11-9-13)26-16-12-25-17-14(16)6-5-7-15(17)23-4/h5-7,12-13H,8-11H2,1-4H3,(H,20,22)
InChIKeyWFRFKFXANKAYLB-UHFFFAOYSA-N
MW394.56 g/mol
LogP4.91
Rot. Bonds4

About tert-butyl N-[1-[(7-methoxy-1-benzothiophen-3-yl)sulfanyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(7-methoxy-1-benzothiophen-3-yl)sulfanyl]piperidin-4-yl]carbamate (PubChem CID 176668367) has the molecular formula C19H26N2O3S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is tert-butyl N-[1-[(7-methoxy-1-benzothiophen-3-yl)sulfanyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(7-methoxy-1-benzothiophen-3-yl)sulfanyl]piperidin-4-yl]carbamate
PubChem CID176668367
Molecular FormulaC19H26N2O3S2
Molecular Weight394.56 g/mol
Exact Mass394.14
IUPAC Nametert-butyl N-[1-[(7-methoxy-1-benzothiophen-3-yl)sulfanyl]piperidin-4-yl]carbamate
SMILESCOc1cccc2c(SN3CCC(NC(=O)OC(C)(C)C)CC3)csc12
InChIInChI=1S/C19H26N2O3S2/c1-19(2,3)24-18(22)20-13-8-10-21(11-9-13)26-16-12-25-17-14(16)6-5-7-15(17)23-4/h5-7,12-13H,8-11H2,1-4H3,(H,20,22)
InChIKeyWFRFKFXANKAYLB-UHFFFAOYSA-N
XLogP4.91
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate
CID 171934603
tert-butyl N-[1-[(7-bromo-1-benzothiophen-3-yl)sulfonyl]piperidin-4-yl]carbamate
CID 176668194
tert-butyl N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate
CID 58006150
tert-butyl N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736285
tert-butyl N-[1-(3-piperazin-1-ylphenyl)sulfanylpiperidin-4-yl]carbamate;ethane
CID 170639251
tert-butyl N-[1-(4-methoxy-1-benzofuran-3-carbonyl)piperidin-4-yl]carbamate
CID 70197899
tert-butyl N-[1-[[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate
CID 68952873
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
tert-butyl N-[1-[4-(5,6-dimethoxy-2-methylindol-1-yl)phenyl]piperidin-4-yl]carbamate
CID 142598196
tert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamate
CID 66698068
tert-butyl N-[1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736788
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]benzoic acid
CID 53256165

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(7-methoxy-1-benzothiophen-3-yl)sulfanyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(7-methoxy-1-benzothiophen-3-yl)sulfanyl]piperidin-4-yl]carbamate (CID 176668367) is tert-butyl N-[1-[(7-methoxy-1-benzothiophen-3-yl)sulfanyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(7-methoxy-1-benzothiophen-3-yl)sulfanyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(7-methoxy-1-benzothiophen-3-yl)sulfanyl]piperidin-4-yl]carbamate is COc1cccc2c(SN3CCC(NC(=O)OC(C)(C)C)CC3)csc12.
What is the InChIKey of tert-butyl N-[1-[(7-methoxy-1-benzothiophen-3-yl)sulfanyl]piperidin-4-yl]carbamate?
The InChIKey is WFRFKFXANKAYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S2/c1-19(2,3)24-18(22)20-13-8-10-21(11-9-13)26-16-12-25-17-14(16)6-5-7-15(17)23-4/h5-7,12-13H,8-11H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[1-[(7-methoxy-1-benzothiophen-3-yl)sulfanyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(7-methoxy-1-benzothiophen-3-yl)sulfanyl]piperidin-4-yl]carbamate has a molecular weight of 394.56 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(7-methoxy-1-benzothiophen-3-yl)sulfanyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 176668367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).