1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea

C32H37N7O4S — CID 89168772

IUPAC1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea
SMILESCCCN(C(=O)NCC1=CCCC=C1)N1CC(=O)N2C1CN(Cc1cccc3sc(N)nc13)C(=O)[C@@H]2Cc1ccc(O)cc1
InChIInChI=1S/C32H37N7O4S/c1-2-15-37(32(43)34-17-22-7-4-3-5-8-22)38-20-28(41)39-25(16-21-11-13-24(40)14-12-21)30(42)36(19-27(38)39)18-23-9-6-10-26-29(23)35-31(33)44-26/h4,6-14,25,27,40H,2-3,5,15-20H2,1H3,(H2,33,35)(H,34,43)/t25-,27?/m0/s1
InChIKeyPTQCESAJQMOFSI-PVCWFJFTSA-N
MW615.76 g/mol
LogP3.62
Rot. Bonds9

About 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea

1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea (PubChem CID 89168772) has the molecular formula C32H37N7O4S and a molecular weight of 615.76 g/mol. Its IUPAC name is 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea.

Molecular Properties

Compound Name1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea
PubChem CID89168772
Molecular FormulaC32H37N7O4S
Molecular Weight615.76 g/mol
Exact Mass615.26
IUPAC Name1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea
SMILESCCCN(C(=O)NCC1=CCCC=C1)N1CC(=O)N2C1CN(Cc1cccc3sc(N)nc13)C(=O)[C@@H]2Cc1ccc(O)cc1
InChIInChI=1S/C32H37N7O4S/c1-2-15-37(32(43)34-17-22-7-4-3-5-8-22)38-20-28(41)39-25(16-21-11-13-24(40)14-12-21)30(42)36(19-27(38)39)18-23-9-6-10-26-29(23)35-31(33)44-26/h4,6-14,25,27,40H,2-3,5,15-20H2,1H3,(H2,33,35)(H,34,43)/t25-,27?/m0/s1
InChIKeyPTQCESAJQMOFSI-PVCWFJFTSA-N
XLogP3.62
TPSA135.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.76
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea?
The IUPAC name of 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea (CID 89168772) is 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea.
What is the SMILES notation for 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea?
The canonical SMILES for 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea is CCCN(C(=O)NCC1=CCCC=C1)N1CC(=O)N2C1CN(Cc1cccc3sc(N)nc13)C(=O)[C@@H]2Cc1ccc(O)cc1.
What is the InChIKey of 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea?
The InChIKey is PTQCESAJQMOFSI-PVCWFJFTSA-N. The full InChI is InChI=1S/C32H37N7O4S/c1-2-15-37(32(43)34-17-22-7-4-3-5-8-22)38-20-28(41)39-25(16-21-11-13-24(40)14-12-21)30(42)36(19-27(38)39)18-23-9-6-10-26-29(23)35-31(33)44-26/h4,6-14,25,27,40H,2-3,5,15-20H2,1H3,(H2,33,35)(H,34,43)/t25-,27?/m0/s1.
What are the key properties of 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea?
1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea has a molecular weight of 615.76 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea is sourced from PubChem (CID 89168772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).