1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea

C20H19F2N3OS — CID 136554202

IUPAC1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
SMILESO=C(NCCC1CC1(F)F)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H19F2N3OS/c21-20(22)12-14(20)9-10-23-19(26)24-15-7-5-13(6-8-15)11-18-25-16-3-1-2-4-17(16)27-18/h1-8,14H,9-12H2,(H2,23,24,26)
InChIKeyHUOPEWOMBFEFPU-UHFFFAOYSA-N
MW387.46 g/mol
LogP5.05
Rot. Bonds6

About 1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea

1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea (PubChem CID 136554202) has the molecular formula C20H19F2N3OS and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
PubChem CID136554202
Molecular FormulaC20H19F2N3OS
Molecular Weight387.46 g/mol
Exact Mass387.12
IUPAC Name1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
SMILESO=C(NCCC1CC1(F)F)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H19F2N3OS/c21-20(22)12-14(20)9-10-23-19(26)24-15-7-5-13(6-8-15)11-18-25-16-3-1-2-4-17(16)27-18/h1-8,14H,9-12H2,(H2,23,24,26)
InChIKeyHUOPEWOMBFEFPU-UHFFFAOYSA-N
XLogP5.05
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea
CID 55696785
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide
CID 36556620
4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122074383
N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide
CID 39777158
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-3-carboxamide
CID 119268823
1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea
CID 8628473
1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 55698261
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119268822
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-methoxypiperidine-4-carboxamide
CID 119684955
1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-naphthalen-2-ylurea
CID 78832241
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 42116254

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea (CID 136554202) is 1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea is O=C(NCCC1CC1(F)F)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea?
The InChIKey is HUOPEWOMBFEFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3OS/c21-20(22)12-14(20)9-10-23-19(26)24-15-7-5-13(6-8-15)11-18-25-16-3-1-2-4-17(16)27-18/h1-8,14H,9-12H2,(H2,23,24,26).
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea?
1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea has a molecular weight of 387.46 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea is sourced from PubChem (CID 136554202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).