1-[(1S,2R)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea

C22H20N6OS — CID 96538310

IUPAC1-[(1S,2R)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESO=C(Nc1nc(-c2cccnc2)cs1)N[C@H]1c2ccccc2CC[C@H]1n1ccnc1
InChIInChI=1S/C22H20N6OS/c29-21(27-22-25-18(13-30-22)16-5-3-9-23-12-16)26-20-17-6-2-1-4-15(17)7-8-19(20)28-11-10-24-14-28/h1-6,9-14,19-20H,7-8H2,(H2,25,26,27,29)/t19-,20+/m1/s1
InChIKeyVNGXXIGUIIFONF-UXHICEINSA-N
MW416.51 g/mol
LogP4.45
Rot. Bonds4

About 1-[(1S,2R)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea

1-[(1S,2R)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (PubChem CID 96538310) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is 1-[(1S,2R)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(1S,2R)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
PubChem CID96538310
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name1-[(1S,2R)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESO=C(Nc1nc(-c2cccnc2)cs1)N[C@H]1c2ccccc2CC[C@H]1n1ccnc1
InChIInChI=1S/C22H20N6OS/c29-21(27-22-25-18(13-30-22)16-5-3-9-23-12-16)26-20-17-6-2-1-4-15(17)7-8-19(20)28-11-10-24-14-28/h1-6,9-14,19-20H,7-8H2,(H2,25,26,27,29)/t19-,20+/m1/s1
InChIKeyVNGXXIGUIIFONF-UXHICEINSA-N
XLogP4.45
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(1S,2R)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (CID 96538310) is 1-[(1S,2R)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(1S,2R)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(1S,2R)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is O=C(Nc1nc(-c2cccnc2)cs1)N[C@H]1c2ccccc2CC[C@H]1n1ccnc1.
What is the InChIKey of 1-[(1S,2R)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The InChIKey is VNGXXIGUIIFONF-UXHICEINSA-N. The full InChI is InChI=1S/C22H20N6OS/c29-21(27-22-25-18(13-30-22)16-5-3-9-23-12-16)26-20-17-6-2-1-4-15(17)7-8-19(20)28-11-10-24-14-28/h1-6,9-14,19-20H,7-8H2,(H2,25,26,27,29)/t19-,20+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
1-[(1S,2R)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea has a molecular weight of 416.51 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 96538310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).