tert-butyl N-[2-[[1-[2-[(Z)-(4-amino-3,6-dioxothian-2-ylidene)methyl]-6-chlorophenyl]piperidin-3-yl]amino]ethyl]-N-methylcarbamate

C25H35ClN4O4S — CID 143920472

IUPACtert-butyl N-[2-[[1-[2-[(Z)-(4-amino-3,6-dioxothian-2-ylidene)methyl]-6-chlorophenyl]piperidin-3-yl]amino]ethyl]-N-methylcarbamate
SMILESCN(CCNC1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)CC(N)C2=O)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H35ClN4O4S/c1-25(2,3)34-24(33)29(4)12-10-28-17-8-6-11-30(15-17)22-16(7-5-9-18(22)26)13-20-23(32)19(27)14-21(31)35-20/h5,7,9,13,17,19,28H,6,8,10-12,14-15,27H2,1-4H3/b20-13-
InChIKeyRCFHGHIIZYZFFT-MOSHPQCFSA-N
MW523.10 g/mol
LogP3.67
Rot. Bonds6

About tert-butyl N-[2-[[1-[2-[(Z)-(4-amino-3,6-dioxothian-2-ylidene)methyl]-6-chlorophenyl]piperidin-3-yl]amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[1-[2-[(Z)-(4-amino-3,6-dioxothian-2-ylidene)methyl]-6-chlorophenyl]piperidin-3-yl]amino]ethyl]-N-methylcarbamate (PubChem CID 143920472) has the molecular formula C25H35ClN4O4S and a molecular weight of 523.10 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[2-[(Z)-(4-amino-3,6-dioxothian-2-ylidene)methyl]-6-chlorophenyl]piperidin-3-yl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-[2-[(Z)-(4-amino-3,6-dioxothian-2-ylidene)methyl]-6-chlorophenyl]piperidin-3-yl]amino]ethyl]-N-methylcarbamate
PubChem CID143920472
Molecular FormulaC25H35ClN4O4S
Molecular Weight523.10 g/mol
Exact Mass522.21
IUPAC Nametert-butyl N-[2-[[1-[2-[(Z)-(4-amino-3,6-dioxothian-2-ylidene)methyl]-6-chlorophenyl]piperidin-3-yl]amino]ethyl]-N-methylcarbamate
SMILESCN(CCNC1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)CC(N)C2=O)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H35ClN4O4S/c1-25(2,3)34-24(33)29(4)12-10-28-17-8-6-11-30(15-17)22-16(7-5-9-18(22)26)13-20-23(32)19(27)14-21(31)35-20/h5,7,9,13,17,19,28H,6,8,10-12,14-15,27H2,1-4H3/b20-13-
InChIKeyRCFHGHIIZYZFFT-MOSHPQCFSA-N
XLogP3.67
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.10
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[1-[2-[(Z)-(4-amino-3,6-dioxothian-2-ylidene)methyl]-6-chlorophenyl]piperidin-3-yl]amino]ethyl]-N-methylcarbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-[2-[(Z)-(4-amino-3,6-dioxothian-2-ylidene)methyl]-6-chlorophenyl]piperidin-3-yl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[1-[2-[(Z)-(4-amino-3,6-dioxothian-2-ylidene)methyl]-6-chlorophenyl]piperidin-3-yl]amino]ethyl]-N-methylcarbamate (CID 143920472) is tert-butyl N-[2-[[1-[2-[(Z)-(4-amino-3,6-dioxothian-2-ylidene)methyl]-6-chlorophenyl]piperidin-3-yl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-[2-[(Z)-(4-amino-3,6-dioxothian-2-ylidene)methyl]-6-chlorophenyl]piperidin-3-yl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[1-[2-[(Z)-(4-amino-3,6-dioxothian-2-ylidene)methyl]-6-chlorophenyl]piperidin-3-yl]amino]ethyl]-N-methylcarbamate is CN(CCNC1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)CC(N)C2=O)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[1-[2-[(Z)-(4-amino-3,6-dioxothian-2-ylidene)methyl]-6-chlorophenyl]piperidin-3-yl]amino]ethyl]-N-methylcarbamate?
The InChIKey is RCFHGHIIZYZFFT-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H35ClN4O4S/c1-25(2,3)34-24(33)29(4)12-10-28-17-8-6-11-30(15-17)22-16(7-5-9-18(22)26)13-20-23(32)19(27)14-21(31)35-20/h5,7,9,13,17,19,28H,6,8,10-12,14-15,27H2,1-4H3/b20-13-.
What are the key properties of tert-butyl N-[2-[[1-[2-[(Z)-(4-amino-3,6-dioxothian-2-ylidene)methyl]-6-chlorophenyl]piperidin-3-yl]amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[1-[2-[(Z)-(4-amino-3,6-dioxothian-2-ylidene)methyl]-6-chlorophenyl]piperidin-3-yl]amino]ethyl]-N-methylcarbamate has a molecular weight of 523.10 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-[2-[(Z)-(4-amino-3,6-dioxothian-2-ylidene)methyl]-6-chlorophenyl]piperidin-3-yl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 143920472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).