[4-amino-2-[[1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]sulfanylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone

C26H29FN5OPS2 — CID 142935017

IUPAC[4-amino-2-[[1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]sulfanylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone
SMILESCN(C)CC#Cc1ccc(SN2CCC(Nc3nc(N)c(C(=O)c4c(F)cccc4P)s3)CC2)cc1
InChIInChI=1S/C26H29FN5OPS2/c1-31(2)14-4-5-17-8-10-19(11-9-17)36-32-15-12-18(13-16-32)29-26-30-25(28)24(35-26)23(33)22-20(27)6-3-7-21(22)34/h3,6-11,18H,12-16,28,34H2,1-2H3,(H,29,30)
InChIKeyYXBOUTRVESFVCZ-UHFFFAOYSA-N
MW541.66 g/mol
LogP4.09
Rot. Bonds7

About [4-amino-2-[[1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]sulfanylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone

[4-amino-2-[[1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]sulfanylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone (PubChem CID 142935017) has the molecular formula C26H29FN5OPS2 and a molecular weight of 541.66 g/mol. Its IUPAC name is [4-amino-2-[[1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]sulfanylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[[1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]sulfanylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone
PubChem CID142935017
Molecular FormulaC26H29FN5OPS2
Molecular Weight541.66 g/mol
Exact Mass541.15
IUPAC Name[4-amino-2-[[1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]sulfanylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone
SMILESCN(C)CC#Cc1ccc(SN2CCC(Nc3nc(N)c(C(=O)c4c(F)cccc4P)s3)CC2)cc1
InChIInChI=1S/C26H29FN5OPS2/c1-31(2)14-4-5-17-8-10-19(11-9-17)36-32-15-12-18(13-16-32)29-26-30-25(28)24(35-26)23(33)22-20(27)6-3-7-21(22)34/h3,6-11,18H,12-16,28,34H2,1-2H3,(H,29,30)
InChIKeyYXBOUTRVESFVCZ-UHFFFAOYSA-N
XLogP4.09
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-amino-2-[[1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]sulfanylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone 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 [4-amino-2-[[1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]sulfanylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone?
The IUPAC name of [4-amino-2-[[1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]sulfanylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone (CID 142935017) is [4-amino-2-[[1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]sulfanylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone.
What is the SMILES notation for [4-amino-2-[[1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]sulfanylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone?
The canonical SMILES for [4-amino-2-[[1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]sulfanylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone is CN(C)CC#Cc1ccc(SN2CCC(Nc3nc(N)c(C(=O)c4c(F)cccc4P)s3)CC2)cc1.
What is the InChIKey of [4-amino-2-[[1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]sulfanylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone?
The InChIKey is YXBOUTRVESFVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN5OPS2/c1-31(2)14-4-5-17-8-10-19(11-9-17)36-32-15-12-18(13-16-32)29-26-30-25(28)24(35-26)23(33)22-20(27)6-3-7-21(22)34/h3,6-11,18H,12-16,28,34H2,1-2H3,(H,29,30).
What are the key properties of [4-amino-2-[[1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]sulfanylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone?
[4-amino-2-[[1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]sulfanylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone has a molecular weight of 541.66 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[[1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]sulfanylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone is sourced from PubChem (CID 142935017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).