N-[(1S)-1-[5-[(1Z,3Z)-1-amino-5-[[(3Z,5Z)-6-amino-4-methylhexa-1,3,5-trien-2-yl]amino]hexa-1,3,5-trienyl]-1,3-thiazol-2-yl]ethyl]acetamide

C20H27N5OS — CID 89322602

IUPACN-[(1S)-1-[5-[(1Z,3Z)-1-amino-5-[[(3Z,5Z)-6-amino-4-methylhexa-1,3,5-trien-2-yl]amino]hexa-1,3,5-trienyl]-1,3-thiazol-2-yl]ethyl]acetamide
SMILESC=C(/C=C\C=C(/N)c1cnc([C@H](C)NC(C)=O)s1)NC(=C)/C=C(C)\C=C/N
InChIInChI=1S/C20H27N5OS/c1-13(9-10-21)11-15(3)24-14(2)7-6-8-18(22)19-12-23-20(27-19)16(4)25-17(5)26/h6-12,16,24H,2-3,21-22H2,1,4-5H3,(H,25,26)/b7-6-,10-9-,13-11-,18-8-/t16-/m0/s1
InChIKeyLFIUHKVZDYLLAM-DVCJNBKASA-N
MW385.54 g/mol
LogP3.23
Rot. Bonds9

About N-[(1S)-1-[5-[(1Z,3Z)-1-amino-5-[[(3Z,5Z)-6-amino-4-methylhexa-1,3,5-trien-2-yl]amino]hexa-1,3,5-trienyl]-1,3-thiazol-2-yl]ethyl]acetamide

N-[(1S)-1-[5-[(1Z,3Z)-1-amino-5-[[(3Z,5Z)-6-amino-4-methylhexa-1,3,5-trien-2-yl]amino]hexa-1,3,5-trienyl]-1,3-thiazol-2-yl]ethyl]acetamide (PubChem CID 89322602) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is N-[(1S)-1-[5-[(1Z,3Z)-1-amino-5-[[(3Z,5Z)-6-amino-4-methylhexa-1,3,5-trien-2-yl]amino]hexa-1,3,5-trienyl]-1,3-thiazol-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[(1Z,3Z)-1-amino-5-[[(3Z,5Z)-6-amino-4-methylhexa-1,3,5-trien-2-yl]amino]hexa-1,3,5-trienyl]-1,3-thiazol-2-yl]ethyl]acetamide
PubChem CID89322602
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC NameN-[(1S)-1-[5-[(1Z,3Z)-1-amino-5-[[(3Z,5Z)-6-amino-4-methylhexa-1,3,5-trien-2-yl]amino]hexa-1,3,5-trienyl]-1,3-thiazol-2-yl]ethyl]acetamide
SMILESC=C(/C=C\C=C(/N)c1cnc([C@H](C)NC(C)=O)s1)NC(=C)/C=C(C)\C=C/N
InChIInChI=1S/C20H27N5OS/c1-13(9-10-21)11-15(3)24-14(2)7-6-8-18(22)19-12-23-20(27-19)16(4)25-17(5)26/h6-12,16,24H,2-3,21-22H2,1,4-5H3,(H,25,26)/b7-6-,10-9-,13-11-,18-8-/t16-/m0/s1
InChIKeyLFIUHKVZDYLLAM-DVCJNBKASA-N
XLogP3.23
TPSA106.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[5-[(1Z,3Z)-1-amino-5-[[(3Z,5Z)-6-amino-4-methylhexa-1,3,5-trien-2-yl]amino]hexa-1,3,5-trienyl]-1,3-thiazol-2-yl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[(1Z,3Z)-1-amino-5-[[(3Z,5Z)-6-amino-4-methylhexa-1,3,5-trien-2-yl]amino]hexa-1,3,5-trienyl]-1,3-thiazol-2-yl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[5-[(1Z,3Z)-1-amino-5-[[(3Z,5Z)-6-amino-4-methylhexa-1,3,5-trien-2-yl]amino]hexa-1,3,5-trienyl]-1,3-thiazol-2-yl]ethyl]acetamide (CID 89322602) is N-[(1S)-1-[5-[(1Z,3Z)-1-amino-5-[[(3Z,5Z)-6-amino-4-methylhexa-1,3,5-trien-2-yl]amino]hexa-1,3,5-trienyl]-1,3-thiazol-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[5-[(1Z,3Z)-1-amino-5-[[(3Z,5Z)-6-amino-4-methylhexa-1,3,5-trien-2-yl]amino]hexa-1,3,5-trienyl]-1,3-thiazol-2-yl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[5-[(1Z,3Z)-1-amino-5-[[(3Z,5Z)-6-amino-4-methylhexa-1,3,5-trien-2-yl]amino]hexa-1,3,5-trienyl]-1,3-thiazol-2-yl]ethyl]acetamide is C=C(/C=C\C=C(/N)c1cnc([C@H](C)NC(C)=O)s1)NC(=C)/C=C(C)\C=C/N.
What is the InChIKey of N-[(1S)-1-[5-[(1Z,3Z)-1-amino-5-[[(3Z,5Z)-6-amino-4-methylhexa-1,3,5-trien-2-yl]amino]hexa-1,3,5-trienyl]-1,3-thiazol-2-yl]ethyl]acetamide?
The InChIKey is LFIUHKVZDYLLAM-DVCJNBKASA-N. The full InChI is InChI=1S/C20H27N5OS/c1-13(9-10-21)11-15(3)24-14(2)7-6-8-18(22)19-12-23-20(27-19)16(4)25-17(5)26/h6-12,16,24H,2-3,21-22H2,1,4-5H3,(H,25,26)/b7-6-,10-9-,13-11-,18-8-/t16-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[(1Z,3Z)-1-amino-5-[[(3Z,5Z)-6-amino-4-methylhexa-1,3,5-trien-2-yl]amino]hexa-1,3,5-trienyl]-1,3-thiazol-2-yl]ethyl]acetamide?
N-[(1S)-1-[5-[(1Z,3Z)-1-amino-5-[[(3Z,5Z)-6-amino-4-methylhexa-1,3,5-trien-2-yl]amino]hexa-1,3,5-trienyl]-1,3-thiazol-2-yl]ethyl]acetamide has a molecular weight of 385.54 g/mol, XLogP of 3.23, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[(1Z,3Z)-1-amino-5-[[(3Z,5Z)-6-amino-4-methylhexa-1,3,5-trien-2-yl]amino]hexa-1,3,5-trienyl]-1,3-thiazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 89322602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).