N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine;cyclohexa-1,5-diene-1-thiol;ethane

C33H52F2N4S — CID 163248319

IUPACN'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine;cyclohexa-1,5-diene-1-thiol;ethane
SMILESC/C=C(C)\C(=C/C)C1N=C(N)C=C(C2C=C(N(CC)CCN)C=C[C@@H]2C)C1C(C)(F)F.CC.SC1=CCCC=C1
InChIInChI=1S/C25H38F2N4.C6H8S.C2H6/c1-7-16(4)19(8-2)24-23(25(6,26)27)21(15-22(29)30-24)20-14-18(11-10-17(20)5)31(9-3)13-12-28;7-6-4-2-1-3-5-6;1-2/h7-8,10-11,14-15,17,20,23-24H,9,12-13,28H2,1-6H3,(H2,29,30);2,4-5,7H,1,3H2;1-2H3/b16-7-,19-8+;;/t17-,20?,23?,24?;;/m0../s1
InChIKeyFHKAEKVORAOTHV-DUTQLYAMSA-N
MW574.87 g/mol
LogP8.00
Rot. Bonds8

About N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine;cyclohexa-1,5-diene-1-thiol;ethane

N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine;cyclohexa-1,5-diene-1-thiol;ethane (PubChem CID 163248319) has the molecular formula C33H52F2N4S and a molecular weight of 574.87 g/mol. Its IUPAC name is N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine;cyclohexa-1,5-diene-1-thiol;ethane.

Molecular Properties

Compound NameN'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine;cyclohexa-1,5-diene-1-thiol;ethane
PubChem CID163248319
Molecular FormulaC33H52F2N4S
Molecular Weight574.87 g/mol
Exact Mass574.39
IUPAC NameN'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine;cyclohexa-1,5-diene-1-thiol;ethane
SMILESC/C=C(C)\C(=C/C)C1N=C(N)C=C(C2C=C(N(CC)CCN)C=C[C@@H]2C)C1C(C)(F)F.CC.SC1=CCCC=C1
InChIInChI=1S/C25H38F2N4.C6H8S.C2H6/c1-7-16(4)19(8-2)24-23(25(6,26)27)21(15-22(29)30-24)20-14-18(11-10-17(20)5)31(9-3)13-12-28;7-6-4-2-1-3-5-6;1-2/h7-8,10-11,14-15,17,20,23-24H,9,12-13,28H2,1-6H3,(H2,29,30);2,4-5,7H,1,3H2;1-2H3/b16-7-,19-8+;;/t17-,20?,23?,24?;;/m0../s1
InChIKeyFHKAEKVORAOTHV-DUTQLYAMSA-N
XLogP8.00
TPSA67.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.87
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine;cyclohexa-1,5-diene-1-thiol;ethane 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

N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine
CID 163248320

Frequently Asked Questions

What is the IUPAC name of N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine;cyclohexa-1,5-diene-1-thiol;ethane?
The IUPAC name of N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine;cyclohexa-1,5-diene-1-thiol;ethane (CID 163248319) is N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine;cyclohexa-1,5-diene-1-thiol;ethane.
What is the SMILES notation for N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine;cyclohexa-1,5-diene-1-thiol;ethane?
The canonical SMILES for N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine;cyclohexa-1,5-diene-1-thiol;ethane is C/C=C(C)\C(=C/C)C1N=C(N)C=C(C2C=C(N(CC)CCN)C=C[C@@H]2C)C1C(C)(F)F.CC.SC1=CCCC=C1.
What is the InChIKey of N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine;cyclohexa-1,5-diene-1-thiol;ethane?
The InChIKey is FHKAEKVORAOTHV-DUTQLYAMSA-N. The full InChI is InChI=1S/C25H38F2N4.C6H8S.C2H6/c1-7-16(4)19(8-2)24-23(25(6,26)27)21(15-22(29)30-24)20-14-18(11-10-17(20)5)31(9-3)13-12-28;7-6-4-2-1-3-5-6;1-2/h7-8,10-11,14-15,17,20,23-24H,9,12-13,28H2,1-6H3,(H2,29,30);2,4-5,7H,1,3H2;1-2H3/b16-7-,19-8+;;/t17-,20?,23?,24?;;/m0../s1.
What are the key properties of N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine;cyclohexa-1,5-diene-1-thiol;ethane?
N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine;cyclohexa-1,5-diene-1-thiol;ethane has a molecular weight of 574.87 g/mol, XLogP of 8.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine;cyclohexa-1,5-diene-1-thiol;ethane is sourced from PubChem (CID 163248319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).