N-[5-[4-methoxy-2-methyl-5-[(5S)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]acetamide

C23H26N4O4S2 — CID 148992056

IUPACN-[5-[4-methoxy-2-methyl-5-[(5S)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]acetamide
SMILESC=CC(=O)N1C2CC[C@H]1CN(C(=O)c1cc(Sc3cnc(NC(C)=O)s3)c(C)cc1OC)C2
InChIInChI=1S/C23H26N4O4S2/c1-5-20(29)27-15-6-7-16(27)12-26(11-15)22(30)17-9-19(13(2)8-18(17)31-4)32-21-10-24-23(33-21)25-14(3)28/h5,8-10,15-16H,1,6-7,11-12H2,2-4H3,(H,24,25,28)/t15-,16?/m0/s1
InChIKeyPXXAIVSBGGCQJW-VYRBHSGPSA-N
MW486.62 g/mol
LogP3.57
Rot. Bonds6

About N-[5-[4-methoxy-2-methyl-5-[(5S)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]acetamide

N-[5-[4-methoxy-2-methyl-5-[(5S)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]acetamide (PubChem CID 148992056) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[5-[4-methoxy-2-methyl-5-[(5S)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[4-methoxy-2-methyl-5-[(5S)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]acetamide
PubChem CID148992056
Molecular FormulaC23H26N4O4S2
Molecular Weight486.62 g/mol
Exact Mass486.14
IUPAC NameN-[5-[4-methoxy-2-methyl-5-[(5S)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]acetamide
SMILESC=CC(=O)N1C2CC[C@H]1CN(C(=O)c1cc(Sc3cnc(NC(C)=O)s3)c(C)cc1OC)C2
InChIInChI=1S/C23H26N4O4S2/c1-5-20(29)27-15-6-7-16(27)12-26(11-15)22(30)17-9-19(13(2)8-18(17)31-4)32-21-10-24-23(33-21)25-14(3)28/h5,8-10,15-16H,1,6-7,11-12H2,2-4H3,(H,24,25,28)/t15-,16?/m0/s1
InChIKeyPXXAIVSBGGCQJW-VYRBHSGPSA-N
XLogP3.57
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[4-methoxy-2-methyl-5-[(5S)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-methoxy-2-methyl-5-[(5S)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[4-methoxy-2-methyl-5-[(5S)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]acetamide (CID 148992056) is N-[5-[4-methoxy-2-methyl-5-[(5S)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[4-methoxy-2-methyl-5-[(5S)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[4-methoxy-2-methyl-5-[(5S)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]acetamide is C=CC(=O)N1C2CC[C@H]1CN(C(=O)c1cc(Sc3cnc(NC(C)=O)s3)c(C)cc1OC)C2.
What is the InChIKey of N-[5-[4-methoxy-2-methyl-5-[(5S)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is PXXAIVSBGGCQJW-VYRBHSGPSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c1-5-20(29)27-15-6-7-16(27)12-26(11-15)22(30)17-9-19(13(2)8-18(17)31-4)32-21-10-24-23(33-21)25-14(3)28/h5,8-10,15-16H,1,6-7,11-12H2,2-4H3,(H,24,25,28)/t15-,16?/m0/s1.
What are the key properties of N-[5-[4-methoxy-2-methyl-5-[(5S)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]acetamide?
N-[5-[4-methoxy-2-methyl-5-[(5S)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 486.62 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-methoxy-2-methyl-5-[(5S)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 148992056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).