[1-[N-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]prop-1-enyl-methylamino]-C-methylcarbonimidoyl]pyrrolidin-3-yl]methanol

C21H28FN5OS — CID 123683011

IUPAC[1-[N-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]prop-1-enyl-methylamino]-C-methylcarbonimidoyl]pyrrolidin-3-yl]methanol
SMILESCC=C(N(C)N=C(C)N1CCC(CO)C1)N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C21H28FN5OS/c1-5-20(26(4)24-15(2)27-11-10-16(12-27)13-28)25(3)21-23-19(14-29-21)17-6-8-18(22)9-7-17/h5-9,14,16,28H,10-13H2,1-4H3
InChIKeyYIFONUUJDUKMFC-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.83
Rot. Bonds6

About [1-[N-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]prop-1-enyl-methylamino]-C-methylcarbonimidoyl]pyrrolidin-3-yl]methanol

[1-[N-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]prop-1-enyl-methylamino]-C-methylcarbonimidoyl]pyrrolidin-3-yl]methanol (PubChem CID 123683011) has the molecular formula C21H28FN5OS and a molecular weight of 417.55 g/mol. Its IUPAC name is [1-[N-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]prop-1-enyl-methylamino]-C-methylcarbonimidoyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[N-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]prop-1-enyl-methylamino]-C-methylcarbonimidoyl]pyrrolidin-3-yl]methanol
PubChem CID123683011
Molecular FormulaC21H28FN5OS
Molecular Weight417.55 g/mol
Exact Mass417.20
IUPAC Name[1-[N-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]prop-1-enyl-methylamino]-C-methylcarbonimidoyl]pyrrolidin-3-yl]methanol
SMILESCC=C(N(C)N=C(C)N1CCC(CO)C1)N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C21H28FN5OS/c1-5-20(26(4)24-15(2)27-11-10-16(12-27)13-28)25(3)21-23-19(14-29-21)17-6-8-18(22)9-7-17/h5-9,14,16,28H,10-13H2,1-4H3
InChIKeyYIFONUUJDUKMFC-UHFFFAOYSA-N
XLogP3.83
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[N-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]prop-1-enyl-methylamino]-C-methylcarbonimidoyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [1-[N-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]prop-1-enyl-methylamino]-C-methylcarbonimidoyl]pyrrolidin-3-yl]methanol (CID 123683011) is [1-[N-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]prop-1-enyl-methylamino]-C-methylcarbonimidoyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-[N-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]prop-1-enyl-methylamino]-C-methylcarbonimidoyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-[N-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]prop-1-enyl-methylamino]-C-methylcarbonimidoyl]pyrrolidin-3-yl]methanol is CC=C(N(C)N=C(C)N1CCC(CO)C1)N(C)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of [1-[N-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]prop-1-enyl-methylamino]-C-methylcarbonimidoyl]pyrrolidin-3-yl]methanol?
The InChIKey is YIFONUUJDUKMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5OS/c1-5-20(26(4)24-15(2)27-11-10-16(12-27)13-28)25(3)21-23-19(14-29-21)17-6-8-18(22)9-7-17/h5-9,14,16,28H,10-13H2,1-4H3.
What are the key properties of [1-[N-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]prop-1-enyl-methylamino]-C-methylcarbonimidoyl]pyrrolidin-3-yl]methanol?
[1-[N-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]prop-1-enyl-methylamino]-C-methylcarbonimidoyl]pyrrolidin-3-yl]methanol has a molecular weight of 417.55 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[N-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]prop-1-enyl-methylamino]-C-methylcarbonimidoyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 123683011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).