2-[[6-ethyl-2-[(3S)-3-[[2-(3-isocyanoazetidin-1-yl)-2-oxoethyl]-methylamino]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C28H29FN10OS2 — CID 164706310

IUPAC2-[[6-ethyl-2-[(3S)-3-[[2-(3-isocyanoazetidin-1-yl)-2-oxoethyl]-methylamino]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILES[C-]#[N+]C1CN(C(=O)CN(C)[C@H]2CCN(c3nn4c(N(C)c5nc(-c6ccc(F)cc6)c(C#N)s5)c(CC)nc4s3)C2)C1
InChIInChI=1S/C28H29FN10OS2/c1-5-21-25(36(4)26-33-24(22(12-30)41-26)17-6-8-18(29)9-7-17)39-27(32-21)42-28(34-39)37-11-10-20(15-37)35(3)16-23(40)38-13-19(14-38)31-2/h6-9,19-20H,5,10-11,13-16H2,1,3-4H3/t20-/m0/s1
InChIKeyOVYXYKFKRLDHSR-FQEVSTJZSA-N
MW604.74 g/mol
LogP3.90
Rot. Bonds8

About 2-[[6-ethyl-2-[(3S)-3-[[2-(3-isocyanoazetidin-1-yl)-2-oxoethyl]-methylamino]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[6-ethyl-2-[(3S)-3-[[2-(3-isocyanoazetidin-1-yl)-2-oxoethyl]-methylamino]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 164706310) has the molecular formula C28H29FN10OS2 and a molecular weight of 604.74 g/mol. Its IUPAC name is 2-[[6-ethyl-2-[(3S)-3-[[2-(3-isocyanoazetidin-1-yl)-2-oxoethyl]-methylamino]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[6-ethyl-2-[(3S)-3-[[2-(3-isocyanoazetidin-1-yl)-2-oxoethyl]-methylamino]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID164706310
Molecular FormulaC28H29FN10OS2
Molecular Weight604.74 g/mol
Exact Mass604.20
IUPAC Name2-[[6-ethyl-2-[(3S)-3-[[2-(3-isocyanoazetidin-1-yl)-2-oxoethyl]-methylamino]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILES[C-]#[N+]C1CN(C(=O)CN(C)[C@H]2CCN(c3nn4c(N(C)c5nc(-c6ccc(F)cc6)c(C#N)s5)c(CC)nc4s3)C2)C1
InChIInChI=1S/C28H29FN10OS2/c1-5-21-25(36(4)26-33-24(22(12-30)41-26)17-6-8-18(29)9-7-17)39-27(32-21)42-28(34-39)37-11-10-20(15-37)35(3)16-23(40)38-13-19(14-38)31-2/h6-9,19-20H,5,10-11,13-16H2,1,3-4H3/t20-/m0/s1
InChIKeyOVYXYKFKRLDHSR-FQEVSTJZSA-N
XLogP3.90
TPSA101.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-ethyl-2-[(3S)-3-[[2-(3-isocyanoazetidin-1-yl)-2-oxoethyl]-methylamino]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[6-ethyl-2-[(3S)-3-[[2-(3-isocyanoazetidin-1-yl)-2-oxoethyl]-methylamino]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 164706310) is 2-[[6-ethyl-2-[(3S)-3-[[2-(3-isocyanoazetidin-1-yl)-2-oxoethyl]-methylamino]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[6-ethyl-2-[(3S)-3-[[2-(3-isocyanoazetidin-1-yl)-2-oxoethyl]-methylamino]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[6-ethyl-2-[(3S)-3-[[2-(3-isocyanoazetidin-1-yl)-2-oxoethyl]-methylamino]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is [C-]#[N+]C1CN(C(=O)CN(C)[C@H]2CCN(c3nn4c(N(C)c5nc(-c6ccc(F)cc6)c(C#N)s5)c(CC)nc4s3)C2)C1.
What is the InChIKey of 2-[[6-ethyl-2-[(3S)-3-[[2-(3-isocyanoazetidin-1-yl)-2-oxoethyl]-methylamino]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is OVYXYKFKRLDHSR-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29FN10OS2/c1-5-21-25(36(4)26-33-24(22(12-30)41-26)17-6-8-18(29)9-7-17)39-27(32-21)42-28(34-39)37-11-10-20(15-37)35(3)16-23(40)38-13-19(14-38)31-2/h6-9,19-20H,5,10-11,13-16H2,1,3-4H3/t20-/m0/s1.
What are the key properties of 2-[[6-ethyl-2-[(3S)-3-[[2-(3-isocyanoazetidin-1-yl)-2-oxoethyl]-methylamino]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[6-ethyl-2-[(3S)-3-[[2-(3-isocyanoazetidin-1-yl)-2-oxoethyl]-methylamino]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 604.74 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-ethyl-2-[(3S)-3-[[2-(3-isocyanoazetidin-1-yl)-2-oxoethyl]-methylamino]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 164706310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).