2-[(3R)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]cyclopenten-1-yl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one

C22H27N5OS — CID 136951815

IUPAC2-[(3R)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]cyclopenten-1-yl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one
SMILESO=c1[nH]c(C2=C[C@H](N3CCN(c4nccs4)CC3)CC2)nc2c1CC1(CC2)CC1
InChIInChI=1S/C22H27N5OS/c28-20-17-14-22(5-6-22)4-3-18(17)24-19(25-20)15-1-2-16(13-15)26-8-10-27(11-9-26)21-23-7-12-29-21/h7,12-13,16H,1-6,8-11,14H2,(H,24,25,28)/t16-/m1/s1
InChIKeyBEHBBNFOYDBMMV-MRXNPFEDSA-N
MW409.56 g/mol
LogP2.86
Rot. Bonds3

About 2-[(3R)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]cyclopenten-1-yl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one

2-[(3R)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]cyclopenten-1-yl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one (PubChem CID 136951815) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[(3R)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]cyclopenten-1-yl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name2-[(3R)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]cyclopenten-1-yl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one
PubChem CID136951815
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name2-[(3R)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]cyclopenten-1-yl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one
SMILESO=c1[nH]c(C2=C[C@H](N3CCN(c4nccs4)CC3)CC2)nc2c1CC1(CC2)CC1
InChIInChI=1S/C22H27N5OS/c28-20-17-14-22(5-6-22)4-3-18(17)24-19(25-20)15-1-2-16(13-15)26-8-10-27(11-9-26)21-23-7-12-29-21/h7,12-13,16H,1-6,8-11,14H2,(H,24,25,28)/t16-/m1/s1
InChIKeyBEHBBNFOYDBMMV-MRXNPFEDSA-N
XLogP2.86
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]cyclopenten-1-yl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one?
The IUPAC name of 2-[(3R)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]cyclopenten-1-yl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one (CID 136951815) is 2-[(3R)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]cyclopenten-1-yl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one.
What is the SMILES notation for 2-[(3R)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]cyclopenten-1-yl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one?
The canonical SMILES for 2-[(3R)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]cyclopenten-1-yl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one is O=c1[nH]c(C2=C[C@H](N3CCN(c4nccs4)CC3)CC2)nc2c1CC1(CC2)CC1.
What is the InChIKey of 2-[(3R)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]cyclopenten-1-yl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one?
The InChIKey is BEHBBNFOYDBMMV-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27N5OS/c28-20-17-14-22(5-6-22)4-3-18(17)24-19(25-20)15-1-2-16(13-15)26-8-10-27(11-9-26)21-23-7-12-29-21/h7,12-13,16H,1-6,8-11,14H2,(H,24,25,28)/t16-/m1/s1.
What are the key properties of 2-[(3R)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]cyclopenten-1-yl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one?
2-[(3R)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]cyclopenten-1-yl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one has a molecular weight of 409.56 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]cyclopenten-1-yl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one is sourced from PubChem (CID 136951815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).