benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate

C30H30FN5O7S2 — CID 122681805

IUPACbenzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)OCc4ccccc4)nc3)cc2s1
InChIInChI=1S/C30H30FN5O7S2/c1-42-11-12-45(40,41)27(28(38)33-16-26(37)34-20-8-9-20)29-35-23-14-22(31)21(13-24(23)44-29)19-7-10-25(32-15-19)36-30(39)43-17-18-5-3-2-4-6-18/h2-7,10,13-15,20,27H,8-9,11-12,16-17H2,1H3,(H,33,38)(H,34,37)(H,32,36,39)
InChIKeyUJMOFQSVRCICCT-UHFFFAOYSA-N
MW655.73 g/mol
LogP3.74
Rot. Bonds13

About benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate

benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate (PubChem CID 122681805) has the molecular formula C30H30FN5O7S2 and a molecular weight of 655.73 g/mol. Its IUPAC name is benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate
PubChem CID122681805
Molecular FormulaC30H30FN5O7S2
Molecular Weight655.73 g/mol
Exact Mass655.16
IUPAC Namebenzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)OCc4ccccc4)nc3)cc2s1
InChIInChI=1S/C30H30FN5O7S2/c1-42-11-12-45(40,41)27(28(38)33-16-26(37)34-20-8-9-20)29-35-23-14-22(31)21(13-24(23)44-29)19-7-10-25(32-15-19)36-30(39)43-17-18-5-3-2-4-6-18/h2-7,10,13-15,20,27H,8-9,11-12,16-17H2,1H3,(H,33,38)(H,34,37)(H,32,36,39)
InChIKeyUJMOFQSVRCICCT-UHFFFAOYSA-N
XLogP3.74
TPSA165.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.73
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate?
The IUPAC name of benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate (CID 122681805) is benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)OCc4ccccc4)nc3)cc2s1.
What is the InChIKey of benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate?
The InChIKey is UJMOFQSVRCICCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O7S2/c1-42-11-12-45(40,41)27(28(38)33-16-26(37)34-20-8-9-20)29-35-23-14-22(31)21(13-24(23)44-29)19-7-10-25(32-15-19)36-30(39)43-17-18-5-3-2-4-6-18/h2-7,10,13-15,20,27H,8-9,11-12,16-17H2,1H3,(H,33,38)(H,34,37)(H,32,36,39).
What are the key properties of benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate?
benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate has a molecular weight of 655.73 g/mol, XLogP of 3.74, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 122681805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).