[(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] N-[2-(dimethylamino)ethyl]carbamate

C26H32F3N5O4S — CID 53241927

IUPAC[(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] N-[2-(dimethylamino)ethyl]carbamate
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)OC(=O)NCCN(C)C)sc2ccncc21
InChIInChI=1S/C26H32F3N5O4S/c1-5-6-12-34-20-15-30-10-9-22(20)39-24(34)32-23(35)19-14-18(26(27,28)29)7-8-21(19)37-16-17(2)38-25(36)31-11-13-33(3)4/h7-10,14-15,17H,5-6,11-13,16H2,1-4H3,(H,31,36)/b32-24-/t17-/m0/s1
InChIKeyAMNUYUHSLJSRJQ-OBCBTGTFSA-N
MW567.63 g/mol
LogP4.71
Rot. Bonds11

About [(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] N-[2-(dimethylamino)ethyl]carbamate

[(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 53241927) has the molecular formula C26H32F3N5O4S and a molecular weight of 567.63 g/mol. Its IUPAC name is [(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

Compound Name[(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] N-[2-(dimethylamino)ethyl]carbamate
PubChem CID53241927
Molecular FormulaC26H32F3N5O4S
Molecular Weight567.63 g/mol
Exact Mass567.21
IUPAC Name[(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] N-[2-(dimethylamino)ethyl]carbamate
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)OC(=O)NCCN(C)C)sc2ccncc21
InChIInChI=1S/C26H32F3N5O4S/c1-5-6-12-34-20-15-30-10-9-22(20)39-24(34)32-23(35)19-14-18(26(27,28)29)7-8-21(19)37-16-17(2)38-25(36)31-11-13-33(3)4/h7-10,14-15,17H,5-6,11-13,16H2,1-4H3,(H,31,36)/b32-24-/t17-/m0/s1
InChIKeyAMNUYUHSLJSRJQ-OBCBTGTFSA-N
XLogP4.71
TPSA98.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] N-[2-(dimethylamino)ethyl]carbamate?
The IUPAC name of [(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] N-[2-(dimethylamino)ethyl]carbamate (CID 53241927) is [(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] N-[2-(dimethylamino)ethyl]carbamate.
What is the SMILES notation for [(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] N-[2-(dimethylamino)ethyl]carbamate?
The canonical SMILES for [(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] N-[2-(dimethylamino)ethyl]carbamate is CCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)OC(=O)NCCN(C)C)sc2ccncc21.
What is the InChIKey of [(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] N-[2-(dimethylamino)ethyl]carbamate?
The InChIKey is AMNUYUHSLJSRJQ-OBCBTGTFSA-N. The full InChI is InChI=1S/C26H32F3N5O4S/c1-5-6-12-34-20-15-30-10-9-22(20)39-24(34)32-23(35)19-14-18(26(27,28)29)7-8-21(19)37-16-17(2)38-25(36)31-11-13-33(3)4/h7-10,14-15,17H,5-6,11-13,16H2,1-4H3,(H,31,36)/b32-24-/t17-/m0/s1.
What are the key properties of [(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] N-[2-(dimethylamino)ethyl]carbamate?
[(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 567.63 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 53241927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).